EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5S7925TXU
EPA CompTox	DTXSID80158593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5S7925TXU

EPA CompTox

DTXSID80158593


InChI Key	JEJVFFQDODZHIV-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Sc2cc(Cl)ccc2)cccc1
InChI	InChI=1S/C13H9ClO2S/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,(H,15,16)

InChI Key

JEJVFFQDODZHIV-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Sc2cc(Cl)ccc2)cccc1

InChI

InChI=1S/C13H9ClO2S/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,(H,15,16)

Property Name	Value
Molecular Formula	C13H9Cl1O2S1
Molecular Weight	264.0
AlogP	4.19
Hydrogen Bond Acceptor	2.0
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

C13H9Cl1O2S1

Molecular Weight

264.0

AlogP

4.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13420-58-1
NORMAN SUSDAT
FDA SRS	K5S7925TXU
PubChem	83429
ChemSpider	75279.0

Resources

Reference

CAS NUMBER

13420-58-1

NORMAN SUSDAT

FDA SRS

K5S7925TXU

PubChem

83429

ChemSpider

75279.0

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-(3-CHLOROPHENYLTHIO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References