Sonrisas canónicas	C1=C(C=C(C=C1C(=O)O)S(=O)(=O)NN)C(=O)O
IUPAC Name	5-(hydrazinesulfonyl)benzene-1,3-dicarboxylic acid
InChIKey	UWALZFACAZHTQM-UHFFFAOYSA-N
INCHI	1S/C8H8N2O6S/c9-10-17(15,16)6-2-4(7(11)12)1-5(3-6)8(13)14/h1-3,10H,9H2,(H,11,12)(H,13,14)
Isómeros SMILES	C1=C(C=C(C=C1C(=O)O)S(=O)(=O)NN)C(=O)O
PubChem CID	274548
Peso molecular	260.23

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Clase Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Phthalic acid and derivatives
        Level6 M-phthalic acid and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives
Direct Parent	M-phthalic acid and derivatives
Alternative Parents	Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Sulfonohydrazides Hydrazinosulfonyl compounds Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta_phthalic_acid - Benzenesulfonamide - Benzoic acid - Benzenesulfonyl group - Benzoyl - Dicarboxylic acid or derivatives - Hydrazinosulfonyl compound - Sulfonohydrazide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Peso molecular	260.230 g/mol
XLogP3	-3.100
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	260.01 Da
Monoisotopic Mass	260.01 Da
Topological Polar Surface Area	155.000 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	392.000
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

5-(Hydrazinesulfonyl)benzene-1,3-dicarboxylic acid , CAS No.89626-10-8

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Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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