Chlorhexidine - analytical standard, ≥99.5% , CAS No.55-56-1

CAS: 55-56-1 Cat. No.: C101647 Molecular Weight: 505.45 Beilstein Registry Number: 2826432 EC Number: 200-238-7

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

Clorhexidina | Fimeil | Hibitane (Salt/Mix) | AKOS000266440 | Spectrum5_001322 | Tox21_201404 | Z10Q236C3G | 2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino- | BDBM152706 | beta carboxyethyl acrylate | BRN 2826432 | CHEBI:

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Clorhexidina | Fimeil | Hibitane (Salt/Mix) | AKOS000266440 | Spectrum5_001322 | Tox21_201404 | Z10Q236C3G | 2, 4, 11, 13-Tetraazatetradecanediimidamide, N, N''-bis(4-chlorophenyl)-3, 12-diimino- | BDBM152706 | beta carboxyethyl acrylate | BRN 2826432 | CHEBI:

Specifications & Purity

analytical standard, ≥99.5%

Biochemical and Physiological Mechanisms

Broad spectrum anti-microbial agent, exerts effects on Gram-positive and Gram-negative bacteria. Bacteriostatic and bactericidal activity due to outer bacterial membrane disruption.

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
• IUPAC Name: (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
• InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
• INCHI: 1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
• Isomeric SMILES: C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
• WGK Germany: 3
• RTECS: DU1925000
• UN Number: 3077
• Molecular Weight: 505.45
• Beilstein: 2826432
• Reaxy-Rn: 24120709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24120709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Biguanides Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organochlorides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Biguanide - Aryl halide - Aryl chloride - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: monochlorobenzenes - biguanides

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)

SLC22A2 Tchem Solute carrier family 22 member 2 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC22A3 Tchem Solute carrier family 22 member 3 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC22A1 Tchem Solute carrier family 22 member 1 (1 Activities)

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SLC47A2 Tchem Multidrug and toxin extrusion protein 2 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC47A1 Tchem Multidrug and toxin extrusion protein 1 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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

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

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

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

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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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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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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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 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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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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Associated Targets(non-human)

TPR Trypanothione reductase (189 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cruzipain (33337 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Mmp2 Matrix metalloproteinase-2 (12 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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Streptococcus sanguinis (314 Activities)

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Streptococcus sobrinus (228 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Burkholderia cepacia (649 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Aggregatibacter actinomycetemcomitans (150 Activities)

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Porphyromonas gingivalis (651 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Providencia stuartii (425 Activities)

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Serratia marcescens (3237 Activities)

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Streptococcus salivarius (87 Activities)

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Streptococcus mutans (2687 Activities)

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Bacillus subtilis (32866 Activities)

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Lactiplantibacillus plantarum (102 Activities)

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Actinomyces naeslundii (215 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Enterococcus faecalis (29875 Activities)

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Actinomyces viscosus (309 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Plasmodium falciparum (966862 Activities)

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Candida albicans (78123 Activities)

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Streptococcus mitis (390 Activities)

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Vero (26788 Activities)

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INS1 (2867 Activities)

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HT-22 (3261 Activities)

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Serine/threonine-protein phosphatase (23 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Streptococcus gordonii (131 Activities)

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Streptococcus oralis (178 Activities)

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Acanthamoeba castellanii (103 Activities)

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Acanthamoeba polyphaga (58 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 134-136°C
• Molecular Weight: 505.400 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 504.203 Da
• Monoisotopic Mass: 504.203 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 648.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Hecheng Han, Xiaoying Xu, Juan Li, Zhiwei Sun, Yanyan Jiang, Yunxiang Tang, Hongling Wen, Jiurong Liu, Fenglong Wang.  (2023)  Bovine Serum Albumin Stabilized Chlorhexidine/Nickel Phosphide Nanohybrids for Antibacterial Disinfectants.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.3c04205]

2. Jian Lin, Tianpeng Shi, Yi Wang, Zhiqi He, Zhixiang Mu, Xiaojun Cai, Hui Deng, Jianliang Shen, Fen Liu.  (2023)  Hybrid Hydrogel Loaded with Chlorhexidine⊂β-CD-MSN Composites as Wound Dressing.  International Journal of Nanomedicine,      [PMID:37025923] [10.2147/IJN.S401705]

3. Yue Xu, Yuan You, Luyao Yi, Xiaoyi Wu, Yaning Zhao, Jian Yu, He Liu, Ya Shen, Jingmei Guo, Cui Huang.  (2022)  Dental plaque-inspired versatile nanosystem for caries prevention and tooth restoration.  Bioactive Materials,      [PMID:35784637] [10.1016/j.bioactmat.2022.06.010]

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