EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8R52DT6ELH
EPA CompTox	DTXSID00167329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8R52DT6ELH

EPA CompTox

DTXSID00167329


InChI Key	BYSDXOIAAYZTBJ-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1CCc1cccs1
InChI	InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15)

InChI Key

BYSDXOIAAYZTBJ-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1CCc1cccs1

InChI

InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15)

Property Name	Value
Molecular Formula	C13H12O2S1
Molecular Weight	232.06
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12O2S1

Molecular Weight

232.06

AlogP

3.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1622-54-4
NORMAN SUSDAT
FDA SRS	8R52DT6ELH
PubChem	74186
ChemSpider	66795.0

Resources

Reference

CAS NUMBER

1622-54-4

NORMAN SUSDAT

FDA SRS

8R52DT6ELH

PubChem

74186

ChemSpider

66795.0

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-(2-(2-THIENYL)ETHYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References