Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000347

Phytochemical name: Salicylic acid

Synonymous chemical names:
salicylic-acid, 2-hydroxybenzoic acid, Salicyclic acid, salicyclic acid, salicylic acid, Salicylic acid, salicylate

External chemical identifiers:
CID:CID_338, ChEMBL:CHEMBL424, ChEBI:CHEBI:16914, ZINC:ZINC000000001554, FDASRS:O414PZ4LPZ, SureChEMBL:SCHEMBL1967, MolPort-001-769-476

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Chemical structure information

SMILES:
OC(=O)c1ccccc1O

InChI:
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

InChIKey:
YGSDEFSMJLZEOE-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6O

Functional groups:
cC(=O)O, cO

Link to spectral information:
MSBNK-Eawag-EQ369653, MSBNK-Eawag-EQ369654, MSBNK-Eawag-EQ369655, MSBNK-Eawag-EQ369656, MSBNK-Eawag-EQ369657, MSBNK-Eawag-EQ369658, MSBNK-Eawag-EQ369659, MSBNK-Keio_Univ-KO001005, MSBNK-Keio_Univ-KO001004, MSBNK-Keio_Univ-KO001006, MSBNK-RIKEN_ReSpect-PS095907, MSBNK-RIKEN_ReSpect-PS095908, MSBNK-RIKEN_ReSpect-PS095909, MSBNK-SMB_Measured-HSA002P0137000, MSBNK-Eawag-EQ369652, MSBNK-Keio_Univ-KO001003, MSBNK-Eawag-EQ369651, MSBNK-Keio_Univ-KO001007, MSBNK-Eawag-EQ369608, MSBNK-Eawag-EQ369609, MSBNK-BGC_Munich-RP017001, MSBNK-BGC_Munich-RP017002, MSBNK-BGC_Munich-RP017003, MSBNK-BGC_Munich-RP017011, MSBNK-BGC_Munich-RP017012, MSBNK-BGC_Munich-RP017013, MSBNK-BS-BS003127, MSBNK-Athens_Univ-AU238262, MSBNK-Eawag-EQ369601, MSBNK-Eawag-EQ369602, MSBNK-Eawag-EQ369603, MSBNK-Eawag-EQ369604, MSBNK-Eawag-EQ369605, MSBNK-Eawag-EQ369606, MSBNK-Eawag-EQ369607, MSBNK-BS-BS003128

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.139

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Chemical structure download