EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y8XL8M5FNP
EPA CompTox	DTXSID40210686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y8XL8M5FNP

EPA CompTox

DTXSID40210686


InChI Key	QTKWJUXASAOROX-UHFFFAOYSA-N
Smiles	COc1c(cc(SC)cc1)C(=O)O
InChI	InChI=1S/C9H10O3S/c1-12-8-4-3-6(13-2)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

InChI Key

QTKWJUXASAOROX-UHFFFAOYSA-N

Smiles

COc1c(cc(SC)cc1)C(=O)O

InChI

InChI=1S/C9H10O3S/c1-12-8-4-3-6(13-2)5-7(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	61694-97-1
NORMAN SUSDAT
FDA SRS	Y8XL8M5FNP
PubChem	3017277
ChemSpider	2285044.0

Resources

Reference

CAS NUMBER

61694-97-1

NORMAN SUSDAT

FDA SRS

Y8XL8M5FNP

PubChem

3017277

ChemSpider

2285044.0

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

5-(METHYLTHIO)-O-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References