Summary

IMPPAT Phytochemical identifier: IMPHY013746

Phytochemical name: 6-Amino-4-hydroxy-2-naphthalenesulfonic acid

Synonymous chemical names:
gamma-acid

External chemical identifiers:
CID:7022, ChEMBL:CHEMBL3087995, ZINC:ZINC000001648146, FDASRS:0PLB93P56X, SureChEMBL:SCHEMBL156692, MolPort-001-793-002

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Chemical structure information

SMILES:
Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O

InChI:
InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)

InChIKey:
HBZVNWNSRNTWPS-UHFFFAOYSA-N

DeepSMILES:
Ncccccc6)cO)ccc6)S=O)=O)O

Functional groups:
cN, cO, cS(=O)(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthalene sulfonic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: -0.034

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Chemical structure download