EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DU8B664MRJ
EPA CompTox	DTXSID6063721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DU8B664MRJ

EPA CompTox

DTXSID6063721


InChI Key	VMHYWKBKHMYRNF-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl
InChI	InChI=1S/C13H9ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H

InChI Key

VMHYWKBKHMYRNF-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C13H9ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H

Property Name	Value
Molecular Formula	C13H9Cl1O1
Molecular Weight	216.03
AlogP	3.57
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H9Cl1O1

Molecular Weight

216.03

AlogP

3.57

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5162-03-8
NORMAN SUSDAT
FDA SRS	DU8B664MRJ
PubChem	78838
ChemSpider	71173.0

Resources

Reference

CAS NUMBER

5162-03-8

NORMAN SUSDAT

FDA SRS

DU8B664MRJ

PubChem

78838

ChemSpider

71173.0

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

METHANONE, (2-CHLOROPHENYL)PHENYL-

Structure

Physicochemical Descriptors

Cross References