Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004156

Phytochemical name: Methyl anthranilate

Synonymous chemical names:
methyl anthranilate, methyl-anthranilate, methylanthranilate, methyl 2-aminobenzoate, methyl ester of 2-aminobenzoic acid, Methyl anthranilate

External chemical identifiers:
CID:CID_8635, ChEMBL:CHEMBL1493986, ChEBI:CHEBI:73244, ZINC:ZINC000000157525, FDASRS:981I0C1E5W, SureChEMBL:SCHEMBL57713, MolPort-000-004-891

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Chemical structure information

SMILES:
COC(=O)c1ccccc1N

InChI:
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

InChIKey:
VAMXMNNIEUEQDV-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6N

Functional groups:
cC(=O)OC, cN

Link to spectral information:
MSBNK-Eawag-EQ01154609, MSBNK-Eawag-EQ01154608, MSBNK-Eawag-EQ01154607, MSBNK-Eawag-EQ01154606, MSBNK-Eawag-EQ01154604, MSBNK-Eawag-EQ01154603, MSBNK-Eawag-EQ01154602, MSBNK-Eawag-EQ01154601, MSBNK-Eawag-EQ01154605

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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: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Anthranilic acid alkaloids, Small peptides

NP Classifier Class: Aminoacids, Anthranillic acid derivatives

NP-Likeness score: -0.221

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Chemical structure download