EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9FTY888ZTV
EPA CompTox	DTXSID80211617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9FTY888ZTV

EPA CompTox

DTXSID80211617


InChI Key	PTDVPWWJRCOIIO-UHFFFAOYSA-N
Smiles	COc1ccc(CS)cc1
InChI	InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

InChI Key

PTDVPWWJRCOIIO-UHFFFAOYSA-N

Smiles

COc1ccc(CS)cc1

InChI

InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

Property Name	Value
Molecular Formula	C8H10O1S1
Molecular Weight	154.05
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O1S1

Molecular Weight

154.05

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6258-60-2
NORMAN SUSDAT
FDA SRS	9FTY888ZTV
PubChem	80407
ChemSpider	72623.0

Resources

Reference

CAS NUMBER

6258-60-2

NORMAN SUSDAT

FDA SRS

9FTY888ZTV

PubChem

80407

ChemSpider

72623.0

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-METHOXY-ALPHA-TOLUENETHIOL

Structure

Physicochemical Descriptors

Cross References