EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NEP80XG3ZD
EPA CompTox	DTXSID0022484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NEP80XG3ZD

EPA CompTox

DTXSID0022484


InChI Key	GZADQGXCIZUJOR-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1
InChI	InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3

InChI Key

GZADQGXCIZUJOR-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1

InChI

InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3

Property Name	Value
Molecular Formula	C15H12Cl2O2
Molecular Weight	294.02
AlogP	4.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12Cl2O2

Molecular Weight

294.02

AlogP

4.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	75938-34-0
NORMAN SUSDAT
FDA SRS	NEP80XG3ZD
PubChem	156639
ChemSpider	137912.0

Resources

Reference

CAS NUMBER

75938-34-0

NORMAN SUSDAT

FDA SRS

NEP80XG3ZD

PubChem

156639

ChemSpider

137912.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MONOHYDROXYMETHOXYCHLOR OLEFIN

Structure

Physicochemical Descriptors

Cross References