EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6J7K3LQS3P
EPA CompTox	DTXSID001275521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6J7K3LQS3P

EPA CompTox

DTXSID001275521


InChI Key	GXLIFJYFGMHYDY-UHFFFAOYSA-N
Smiles	OC(=O)/C=C/c1ccc(Cl)cc1
InChI	InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

InChI Key

GXLIFJYFGMHYDY-UHFFFAOYSA-N

Smiles

OC(=O)/C=C/c1ccc(Cl)cc1

InChI

InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

Property Name	Value
Molecular Formula	C9H7Cl1O2
Molecular Weight	182.01
AlogP	2.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H7Cl1O2

Molecular Weight

182.01

AlogP

2.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	940-62-5
NORMAN SUSDAT
FDA SRS	6J7K3LQS3P
PubChem	15371
ChemSpider	553383.0

Resources

Reference

CAS NUMBER

940-62-5

NORMAN SUSDAT

FDA SRS

6J7K3LQS3P

PubChem

15371

ChemSpider

553383.0

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

2-PROPENOIC ACID, 3-(4-CHLOROPHENYL)-

Structure

Physicochemical Descriptors

Cross References