EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AD6462SQZM
EPA CompTox	DTXSID50234590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AD6462SQZM

EPA CompTox

DTXSID50234590


InChI Key	WAOCEEXLEFNWKA-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(=O)OCc1ccc(Cl)cc1
InChI	InChI=1S/C14H11ClO3/c15-12-5-1-10(2-6-12)9-18-14(17)11-3-7-13(16)8-4-11/h1-8,16H,9H2

InChI Key

WAOCEEXLEFNWKA-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(=O)OCc1ccc(Cl)cc1

InChI

InChI=1S/C14H11ClO3/c15-12-5-1-10(2-6-12)9-18-14(17)11-3-7-13(16)8-4-11/h1-8,16H,9H2

Property Name	Value
Molecular Formula	C14H11Cl1O3
Molecular Weight	262.04
AlogP	3.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H11Cl1O3

Molecular Weight

262.04

AlogP

3.4

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	85392-25-2
NORMAN SUSDAT
FDA SRS	AD6462SQZM
PubChem	2624924
ChemSpider	1948545.0

Resources

Reference

CAS NUMBER

85392-25-2

NORMAN SUSDAT

FDA SRS

AD6462SQZM

PubChem

2624924

ChemSpider

1948545.0

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

(4-CHLOROPHENYL)METHYL 4-HYDROXYBENZOATE

Structure

Physicochemical Descriptors

Cross References