3CE

3-chlorobenzene-1,2-diol

Created:	2009-07-09
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 3CE is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	14
Chiral Atom Count	0
Bond Count	14
Aromatic Bond Count	6

2D diagram of 3CE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-chlorobenzene-1,2-diol
Systematic Name (OpenEye OEToolkits)	3-chlorobenzene-1,2-diol
Formula	C₆ H₅ Cl O₂
Molecular Weight	144.556
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc1cccc(O)c1O
SMILES	CACTVS	3.352	Oc1cccc(Cl)c1O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)Cl)O)O
Canonical SMILES	CACTVS	3.352	Oc1cccc(Cl)c1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)Cl)O)O
InChI	InChI	1.03	InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey	InChI	1.03	GQKDZDYQXPOXEM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	19928
ChEBI	CHEBI:27715

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.