PDB Chemical Component 4MA

Ideal Model

Chemical Description

Name 4-METHYLBENZOIC ACID
Synonyms P-METHYLBENZOIC ACID
Formula C8 H8 O2
Formal charge 0
Molecular weight 136.148 g/mol
Component type NON-POLYMER

Chemical features

Atom count 18
Chiral atom count 0
Bond count 18
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) 4-methylbenzoic acid
Systematic name (OpenEye OEToolkits) 4-methylbenzoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ccc(cc1)C(O)=O
SMILES (CACTVS) Cc1ccc(cc1)C(O)=O
Stereo SMILES (OpenEye) Cc1ccc(cc1)C(=O)O
InChI descriptor InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChIKey descriptor LPNBBFKOUUSUDB-BGGKNDAXCX

Status Information

Last modified 2008-10-14
Created 2006-07-26
Release status REL
Processing site RCSB