EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WIH1IZ728U
EPA CompTox	DTXSID2051687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WIH1IZ728U

EPA CompTox

DTXSID2051687


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

InChI Key

UGVRJVHOJNYEHR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/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	134-85-0
NORMAN SUSDAT
FDA SRS	WIH1IZ728U
PubChem	8653
ChemSpider	8331.0

Resources

Reference

CAS NUMBER

134-85-0

NORMAN SUSDAT

FDA SRS

WIH1IZ728U

PubChem

8653

ChemSpider

8331.0

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

4-CHLOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References