EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DBX7DG4X3P
EPA CompTox	DTXSID30192902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DBX7DG4X3P

EPA CompTox

DTXSID30192902


InChI Key	AHVASTJJVAYFPY-UHFFFAOYSA-N
Smiles	OC(=O)CCC(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

InChI Key

AHVASTJJVAYFPY-UHFFFAOYSA-N

Smiles

OC(=O)CCC(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

Property Name	Value
Molecular Formula	C10H9Cl1O3
Molecular Weight	212.02
AlogP	2.39
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9Cl1O3

Molecular Weight

212.02

AlogP

2.39

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3984-34-7
NORMAN SUSDAT
FDA SRS	DBX7DG4X3P
PubChem	77604
ChemSpider	70009.0

Resources

Reference

CAS NUMBER

3984-34-7

NORMAN SUSDAT

FDA SRS

DBX7DG4X3P

PubChem

77604

ChemSpider

70009.0

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

3-(4-CHLOROBENZOYL)PROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References