EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6A6GM7947F
EPA CompTox	DTXSID701282393

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6A6GM7947F

EPA CompTox

DTXSID701282393


InChI Key	YMXAYMSJCVGYEM-UHFFFAOYSA-N
Smiles	ClC=1C=CC=CC1C(Cl)C=2C=CC=CC2
InChI	InChI=1/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H

InChI Key

YMXAYMSJCVGYEM-UHFFFAOYSA-N

Smiles

ClC=1C=CC=CC1C(Cl)C=2C=CC=CC2

InChI

InChI=1/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H

Property Name	Value
Molecular Formula	C13H10Cl2
Molecular Weight	236.02
AlogP	4.67
Number of Rotational Bond	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H10Cl2

Molecular Weight

236.02

AlogP

4.67

Number of Rotational Bond

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	56961-47-8
NORMAN SUSDAT
FDA SRS	6A6GM7947F
PubChem	42062

Resources

Reference

CAS NUMBER

56961-47-8

NORMAN SUSDAT

FDA SRS

6A6GM7947F

PubChem

42062

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

1-CHLORO-2-(CHLOROPHENYLMETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References