Chemical Components in the PDB

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81J : Summary

Code

81J

One-letter code

X

Molecule name

4-ethoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethoxybenzoic acid
OpenEye OEToolkits 2.0.6 4-ethoxybenzoic acid

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(c1ccc(OCC)cc1)=O
SMILES CACTVS 3.385 CCOc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

IUPAC InChI key

SHSGDXCJYVZFTP-UHFFFAOYSA-N
81J

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-14

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned