EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	32I72UN2JY
EPA CompTox	DTXSID90201342

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

32I72UN2JY

EPA CompTox

DTXSID90201342


InChI Key	BDSINYHJZLINDJ-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cccc1)C(=O)Cc1ccc(Cl)cc1
InChI	InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

InChI Key

BDSINYHJZLINDJ-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cccc1)C(=O)Cc1ccc(Cl)cc1

InChI

InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

Property Name	Value
Molecular Formula	C15H11Cl1O3
Molecular Weight	274.04
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H11Cl1O3

Molecular Weight

274.04

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	53242-76-5
NORMAN SUSDAT
FDA SRS	32I72UN2JY
PubChem	104451
ChemSpider	94296.0

Resources

Reference

CAS NUMBER

53242-76-5

NORMAN SUSDAT

FDA SRS

32I72UN2JY

PubChem

104451

ChemSpider

94296.0

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...

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Last update: Monday, 3 November 2025

2-((4-CHLOROPHENYL)ACETYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References