EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4NJJ7RL98
EPA CompTox	DTXSID60197627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4NJJ7RL98

EPA CompTox

DTXSID60197627


InChI Key	GSOKCVIYGKIMJK-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Cc2ccc(Cl)cc2)cccc1
InChI	InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)

InChI Key

GSOKCVIYGKIMJK-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Cc2ccc(Cl)cc2)cccc1

InChI

InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)

Property Name	Value
Molecular Formula	C14H11Cl1O2
Molecular Weight	246.04
AlogP	3.63
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H11Cl1O2

Molecular Weight

246.04

AlogP

3.63

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	4889-70-7
NORMAN SUSDAT
FDA SRS	N4NJJ7RL98
PubChem	78602
ChemSpider	70959.0

Resources

Reference

CAS NUMBER

4889-70-7

NORMAN SUSDAT

FDA SRS

N4NJJ7RL98

PubChem

78602

ChemSpider

70959.0

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)METHYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References