EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y9HPF37VXU
EPA CompTox	DTXSID70228835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y9HPF37VXU

EPA CompTox

DTXSID70228835


InChI Key	LKBJQRZQDCMBBJ-UHFFFAOYSA-N
Smiles	ClC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C13H9Cl3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H

InChI Key

LKBJQRZQDCMBBJ-UHFFFAOYSA-N

Smiles

ClC(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C13H9Cl3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H

Property Name	Value
Molecular Formula	C13H9Cl3
Molecular Weight	269.98
AlogP	5.32
Number of Rotational Bond	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9Cl3

Molecular Weight

269.98

AlogP

5.32

Number of Rotational Bond

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	782-08-1
NORMAN SUSDAT
FDA SRS	Y9HPF37VXU
PubChem	13078
ChemSpider	12534.0

Resources

Reference

CAS NUMBER

782-08-1

NORMAN SUSDAT

FDA SRS

Y9HPF37VXU

PubChem

13078

ChemSpider

12534.0

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

1,1-BIS(4-CHLOROPHENYL)CHLOROMETHANE

Structure

Physicochemical Descriptors

Cross References