EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11HJA8FF4I
EPA CompTox	DTXSID7041673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11HJA8FF4I

EPA CompTox

DTXSID7041673


InChI Key	COVKSLBAQCJQMS-UHFFFAOYSA-N
Smiles	Clc1ccc(OCOc2ccc(Cl)cc2)cc1
InChI	InChI=1S/C13H10Cl2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2

InChI Key

COVKSLBAQCJQMS-UHFFFAOYSA-N

Smiles

Clc1ccc(OCOc2ccc(Cl)cc2)cc1

InChI

InChI=1S/C13H10Cl2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2

Property Name	Value
Molecular Formula	C13H10Cl2O2
Molecular Weight	268.01
AlogP	4.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H10Cl2O2

Molecular Weight

268.01

AlogP

4.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	555-89-5
NORMAN SUSDAT
FDA SRS	11HJA8FF4I
PubChem	11155
ChemSpider	10682.0

Resources

Reference

CAS NUMBER

555-89-5

NORMAN SUSDAT

FDA SRS

11HJA8FF4I

PubChem

11155

ChemSpider

10682.0

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

BIS(P-CHLOROPHENOXY)METHANE

Structure

Physicochemical Descriptors

Cross References