5-AMINO-2-(P-METHOXYANILINO)BENZENESULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90955419

Structure

InChI Key YWELRXOUPXKKMC-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC(N)=CC=C1NC2=CC=C(OC)C=C2
InChI
InChI=1/C13H14N2O4S/c1-19-11-5-3-10(4-6-11)15-12-7-2-9(14)8-13(12)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2O4S
Molecular Weight 294.07
AlogP 2.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 101.65
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 33836-66-7
NORMAN SUSDAT
PubChem 118557
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