4-Hydroxy-3-nitrophenylarsonic Acid - ≥98%(HPLC) , CAS No.121-19-7

CAS: 121-19-7 Cat. No.: H157170 Molecular Weight: 263.04 EC Number: 204-453-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

BSPBio_000979 | component of 3-Nitro-10 | HMS3374C10 | ROXARSONE [MI] | CHEBI:35817 | SPECTRUM1500530 | 4-hydroxy-3-nitrophenyl arsonic acid | CCG-39723 | H5GU9YQL7L | Roxarson | MFCD00007112 | Roxarsone [USAN:INN:BAN] | Tox21_201465 | NINDS_000500 | nitr

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

BSPBio_000979 | component of 3-Nitro-10 | HMS3374C10 | ROXARSONE [MI] | CHEBI:35817 | SPECTRUM1500530 | 4-hydroxy-3-nitrophenyl arsonic acid | CCG-39723 | H5GU9YQL7L | Roxarson | MFCD00007112 | Roxarsone [USAN:INN:BAN] | Tox21_201465 | NINDS_000500 | nitr

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488179877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179877
• Canonical Smiles: C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
• IUPAC Name: (4-hydroxy-3-nitrophenyl)arsonic acid
• InChIKey: XMVJITFPVVRMHC-UHFFFAOYSA-N
• INCHI: 1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
• UN Number: 1557
• Packing Group: I
• Molecular Weight: 263.04
• Reaxy-Rn: 1976533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1976533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Pentaorganoarsanes Propargyl-type 1,3-dipolar organic compounds Oxygen-containing organoarsenic compounds Organic oxoazanium compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Pentaorganoarsane - C-nitro compound - Organic nitro compound - Oxygen-containing organoarsenic compound - Organic oxoazanium - Organic metalloid salt - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organoarsenic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• External Descriptors: C-nitro compound - phenols - organoarsonic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

Discover Target: Agtr2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ampC Beta-lactamase AmpC (62480 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc4r Melanocortin receptor 4 (1205 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ltc4s Leukotriene C4 synthase (1 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sigmar1 Sigma opioid receptor (160 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin A receptor (90 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Giardia (1682 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Glra2 Glycine receptor (1745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Very soluble in Methanol,Ethanol,Acetone; Insoluble in Ether
• Melt Point(°C): ≥300°C
• Molecular Weight: 263.040 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 262.941 Da
• Monoisotopic Mass: 262.941 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Wen-Qing Ding, Lei Xu, Xiao-Ying Li, Ming-Lai Fu, Baoling Yuan.  (2023)  3D-Printed MOFs/Polymer Composite as a Separatable Adsorbent for the Removal of Phenylarsenic Acid in the Aqueous Solution.  ACS Applied Materials & Interfaces,      [PMID:37816194] [10.1021/acsami.3c10766]

2. Zhipan Wen, Runqiao Chen, Ge Zhang, Shen Li, Yalei Zhang, Xiaoping Liao, Gang Cheng, Rong Chen.  (2023)  Selective adsorption and special recognition of roxarsone (ROX) from water by utilizing novel core-shell magnetic molecularly imprinted polymers.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2023.138801]

3. Zhecheng Kang, Qian Zhou, Kun Wang, An Wang, Tianyi Chen, Hongbo Wei, Tengjiao Wang.  (2023)  Roxarsone Delivery Nanocomposite Based on Nitrite-Functionalized Mesoporous Polydopamine for Multidrug-Resistant Bacterial Infections via Enhanced Chemo-Photothermal Therapy.  ChemPlusChem,  88  (4): (e202300061).  [PMID:36947010] [10.1002/cplu.202300061]

4. Xiao-Ying Li, Wen-Qing Ding, Pan Liu, Lei Xu, Ming-Lai Fu, Baoling Yuan.  (2023)  Magnetic Fe3O4/MIL-101 composite as a robust adsorbent for removal of p-arsanilic acid and roxarsenic in the aqueous solution.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.131014]

5. Zhipan Wen, Shen Li, Ge Zhang, Runqiao Chen, Yalei Zhang, Xiaoping Liao, Gang Cheng, Rong Chen.  (2023)  Effective roxarsone (ROX) and arsenate (As(V)) sequestration from water with magnetic hollow Fe3O4-based Mg/Al layered double hydroxide: Performance and mechanism.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2023.136085]

6. Zong-Ying Li, Hong-Xia Zhang, Tian-Sheng He, Hong-Xin Jiang, Xiao-Wei Liu, Li-Na Zhu, Xiao-Zeng Li, De-Ming Kong.  (2022)  A multifunctional and water-stable Cd (II) coordination polymer: Sensitive detection of roxarsone, Fe3+, CrO42− and Cr2O72− in aqueous media.  INORGANICA CHIMICA ACTA,      [PMID:] [10.1016/j.ica.2022.121334]

7. Lixin Li, Chao Jia, Xiangdong Zhu, Shicheng Zhang.  (2020)  Utilization of cigarette butt waste as functional carbon precursor for supercapacitors and adsorbents.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2020.120326]

8. Kaiyang Liu, Zhongyuan Huang, Jinlan Dai, Yanting Jiang, Guifang Yang, Yifan Liu, Chunxiang Lin, Yuancai Lv, Minghua Liu.  (2019)  Fabrication of amino-modified electrospun nanofibrous cellulose membrane and adsorption for typical organoarsenic contaminants: Behavior and mechanism.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.122775]

9. Ying Liu, Rentao Xu, Xiaolong Gong, Cheng Yao, Shunlong Pan.  (2024)  Fast and almost 100 % of roxarsone conversion to As(V) on CoFe2O4/peracetic acid system.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.114691]

10. Xia Niu, Wen-Yuan Pei, Jian-Fang Ma.  (2024)  Medium entropy FeCoNi nanoalloy supported on reduced graphene oxide for efficient electrochemical detection of roxarsone in food samples.  FOOD CHEMISTRY,      [PMID:38824727] [10.1016/j.foodchem.2024.139918]

11. Yanting Pan, Feng Zhang, Wenfeng Tan, Xionghan Feng.  (2024)  New insight into wastewater treatment by activation of sulfite with humic acid under visible light irradiation.  WATER RESEARCH,      [PMID:38796910] [10.1016/j.watres.2024.121773]

12. Jian Luo, Yonghui Lin, Yanfeng Liu, Siliang Wang, Yiduo Chen, Xudong Tian, Weiting Yang, Zhongmin Su.  (2025)  Triphenylamine functionalized metal-organic framework NH2-MIL-101 (Fe) for efficient removal of roxarsone from wastewater.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2025.113862]

13. Shiyu Cao, Furong Guo, Meiqi Li, Xin Zhang, Yifu Xu, Jiangshan Li.  (2025)  N-Rich Organic Matter–Iron(II) Complexation Drives Efficient Roxarsone Stabilization in New Paddy Soils.  Journal of Hazardous Materials Advances,      [PMID:] [10.1016/j.hazadv.2025.100906]

14. Wenlin Liu, Chengxiong Dang, Weiquan Cai.  (2025)  Microwave-enhanced green precipitation of hollow boehmite microspheres large-scalely and their efficiently dynamic adsorption for roxarsone removal.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.169209]