EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P2T1UOX9U3
EPA CompTox	DTXSID90159192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P2T1UOX9U3

EPA CompTox

DTXSID90159192


InChI Key	GMBZSYUPMWCDGK-UHFFFAOYSA-N
Smiles	OC(=O)CSc1c(cccc1)C(=O)O
InChI	InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

InChI Key

GMBZSYUPMWCDGK-UHFFFAOYSA-N

Smiles

OC(=O)CSc1c(cccc1)C(=O)O

InChI

InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C9H8O4S1
Molecular Weight	212.01
AlogP	1.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H8O4S1

Molecular Weight

212.01

AlogP

1.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	135-13-7
NORMAN SUSDAT
FDA SRS	P2T1UOX9U3
PubChem	8660
ChemSpider	8338.0

Resources

Reference

CAS NUMBER

135-13-7

NORMAN SUSDAT

FDA SRS

P2T1UOX9U3

PubChem

8660

ChemSpider

8338.0

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

BENZOIC ACID, (2-CARBOXYMETHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References