EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4SWG87DXN
EPA CompTox	DTXSID80157324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4SWG87DXN

EPA CompTox

DTXSID80157324


InChI Key	KWHCPERWLHBLOT-UHFFFAOYSA-N
Smiles	CSC1=CC=C(C=C1)C(=O)O
InChI	InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

KWHCPERWLHBLOT-UHFFFAOYSA-N

Smiles

CSC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8O2S1
Molecular Weight	168.02
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O2S1

Molecular Weight

168.02

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13205-48-6
NORMAN SUSDAT
FDA SRS	Q4SWG87DXN
PubChem	83230
ChemSpider	75095.0

Resources

Reference

CAS NUMBER

13205-48-6

NORMAN SUSDAT

FDA SRS

Q4SWG87DXN

PubChem

83230

ChemSpider

75095.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(METHYLTHIO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References