45C

4,5-dichlorobenzene-1,2-diol

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

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1 entries where 45C is found as a standalone ligand

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

2D diagram of 45C

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Chemical Component Summary
Name	4,5-dichlorobenzene-1,2-diol
Systematic Name (OpenEye OEToolkits)	4,5-dichlorobenzene-1,2-diol
Formula	C₆ H₄ Cl₂ O₂
Molecular Weight	179.001
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc1cc(O)c(O)cc1Cl
SMILES	CACTVS	3.352	Oc1cc(Cl)c(Cl)cc1O
SMILES	OpenEye OEToolkits	1.7.0	c1c(c(cc(c1Cl)Cl)O)O
Canonical SMILES	CACTVS	3.352	Oc1cc(Cl)c(Cl)cc1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1c(c(cc(c1Cl)Cl)O)O
InChI	InChI	1.03	InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
InChIKey	InChI	1.03	ACCHWUWBKYGKNM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	18909
ChEMBL	CHEMBL1230231
CCDC/CSD	QOLNEM, HUXHOA

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.