EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3N0V78I65
EPA CompTox	DTXSID6058920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3N0V78I65

EPA CompTox

DTXSID6058920


InChI Key	YXMYPHLWXBXNFF-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(=O)c1ccccc1Cl
InChI	InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H

InChI Key

YXMYPHLWXBXNFF-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(=O)c1ccccc1Cl

InChI

InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H

Property Name	Value
Molecular Formula	C13H8Cl2O1
Molecular Weight	250.0
AlogP	4.22
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H8Cl2O1

Molecular Weight

250.0

AlogP

4.22

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85-29-0
NORMAN SUSDAT
FDA SRS	H3N0V78I65
PubChem	66558
ChemSpider	59928.0

Resources

Reference

CAS NUMBER

85-29-0

NORMAN SUSDAT

FDA SRS

H3N0V78I65

PubChem

66558

ChemSpider

59928.0

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...

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

Last update: Monday, 3 November 2025

2,4'-DICHLOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References