2,5-Dichlorophenol (2,5-DCP) (Compound)

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ID	1351
Name	2,5-Dichlorophenol (2,5-DCP)
Synonyms	2,5-Dichlorophenol; 2,5-DCP
Structure	MOL SDF PDB SMILES InChI Structure for EE001351 (2,5-Dichlorophenol (2,5-DCP)) 3D Structure for EE001351 (2,5-Dichlorophenol (2,5-DCP)) Mrv1652305261923562D 9 9 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 M END > <DATABASE_ID> EE001351 > <DATABASE_NAME> ExposomeExplorer > <SMILES> OC1=C(Cl)C=CC(Cl)=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H > <INCHI_KEY> RANCECPPZPIPNO-UHFFFAOYSA-N > <FORMULA> C6H4Cl2O > <MOLECULAR_WEIGHT> 163.001 > <EXACT_MASS> 161.963920164 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 13 > <JCHEM_AVERAGE_POLARIZABILITY> 14.20067053952974 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,5-dichlorophenol > <ALOGPS_LOGP> 3.13 > <JCHEM_LOGP> 2.8777698469999997 > <ALOGPS_LOGS> -1.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.227825308199748 > <JCHEM_PKA_STRONGEST_BASIC> -7.070236037947947 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 37.6485 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.80e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,5-dichlorophenol > <JCHEM_VEBER_RULE> 1 $$$$
Description	Metabolite of 1,4-dichlorobenzene (1,4-DCB). 1,4-DCB is used in the production of insecticides and in products such as mothballs and toilet deodorant blocks.
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes
CAS number	583-78-8
PubChem ID	66
ChEBI ID	27929
FooDB ID
HMDB ID	HMDB0041800

Chemical data

MolDBi data

IUPAC Name	2,5-dichlorophenol
Traditional IUPAC Name	2,5-dichlorophenol
Formula	C6H4Cl2O
InChI	InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChI Key	RANCECPPZPIPNO-UHFFFAOYSA-N
Molecular weight	163.001
Exact mass	161.963920164
SMILES	OC1=C(Cl)C=CC(Cl)=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Halobenzenes
Direct Parent	Dichlorobenzenes
Alternative Parents	O-chlorophenols M-chlorophenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives

Publications with 2,5-Dichlorophenol (2,5-DCP)

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Measurements of 2,5-Dichlorophenol (2,5-DCP) in biospecimens

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Measurements of 2,5-Dichlorophenol (2,5-DCP) exposures in populations

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Associations of 2,5-Dichlorophenol (2,5-DCP) exposures with biomarkers

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