EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZB9S564BH
EPA CompTox	DTXSID50223161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZB9S564BH

EPA CompTox

DTXSID50223161


InChI Key	UOPCPHJGGRTYNC-UHFFFAOYSA-N
Smiles	COc1c(ccc(SC)c1)C(=O)O
InChI	InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

InChI Key

UOPCPHJGGRTYNC-UHFFFAOYSA-N

Smiles

COc1c(ccc(SC)c1)C(=O)O

InChI

InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10O3S1
Molecular Weight	198.04
AlogP	2.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10O3S1

Molecular Weight

198.04

AlogP

2.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	72856-73-6
NORMAN SUSDAT
FDA SRS	GZB9S564BH
PubChem	643329
ChemSpider	558482.0

Resources

Reference

CAS NUMBER

72856-73-6

NORMAN SUSDAT

FDA SRS

GZB9S564BH

PubChem

643329

ChemSpider

558482.0

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)-O-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References