EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9T83QI0Z1L
EPA CompTox	DTXSID3051547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9T83QI0Z1L

EPA CompTox

DTXSID3051547


InChI Key	QASBCTGZKABPKX-UHFFFAOYSA-N
Smiles	CSc1ccc(O)cc1
InChI	InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChI Key

QASBCTGZKABPKX-UHFFFAOYSA-N

Smiles

CSc1ccc(O)cc1

InChI

InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

Property Name	Value
Molecular Formula	C7H8O1S1
Molecular Weight	140.03
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8O1S1

Molecular Weight

140.03

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1073-72-9
NORMAN SUSDAT
FDA SRS	9T83QI0Z1L
PubChem	14086
ChemSpider	13466.0

Resources

Reference

CAS NUMBER

1073-72-9

NORMAN SUSDAT

FDA SRS

9T83QI0Z1L

PubChem

14086

ChemSpider

13466.0

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)PHENOL

Structure

Physicochemical Descriptors

Cross References