EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PZT4V53U3L
EPA CompTox	DTXSID60194151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PZT4V53U3L

EPA CompTox

DTXSID60194151


InChI Key	VRBVHQUSAOKVDH-UHFFFAOYSA-N
Smiles	ClC(=O)COc1ccc(Cl)cc1
InChI	InChI=1S/C8H6Cl2O2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2

InChI Key

VRBVHQUSAOKVDH-UHFFFAOYSA-N

Smiles

ClC(=O)COc1ccc(Cl)cc1

InChI

InChI=1S/C8H6Cl2O2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2

Property Name	Value
Molecular Formula	C8H6Cl2O2
Molecular Weight	203.97
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6Cl2O2

Molecular Weight

203.97

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4122-68-3
NORMAN SUSDAT
FDA SRS	PZT4V53U3L
PubChem	77771
ChemSpider	70168.0

Resources

Reference

CAS NUMBER

4122-68-3

NORMAN SUSDAT

FDA SRS

PZT4V53U3L

PubChem

77771

ChemSpider

70168.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

P-CHLOROPHENOXYACETYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References