BENZENESULFONIC ACID, 4-AMINO-3-CHLORO-5-METHYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MNG43H7SAM
EPA CompTox DTXSID8064303

Structure

InChI Key DTQVHBIQMCFTSZ-UHFFFAOYSA-N
Smiles Cc1cc(cc(Cl)c1N)S(=O)(=O)O
InChI
InChI=1S/C7H8ClNO3S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3H,9H2,1H3,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Cl1N1O3S1
Molecular Weight 220.99
AlogP 1.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6387-14-0
NORMAN SUSDAT
FDA SRS MNG43H7SAM
PubChem 80802
ChemSpider 72956.0
CONTENTS