EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4WDS23V0MR

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4WDS23V0MR


InChI Key	HQAKWHSNHXGQPA-UHFFFAOYSA-N
Smiles	Cc1scc(C)c1O
InChI	InChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,7H,1-2H3

InChI Key

HQAKWHSNHXGQPA-UHFFFAOYSA-N

Smiles

Cc1scc(C)c1O

InChI

InChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,7H,1-2H3

Property Name	Value
Molecular Formula	C6H8O1S1
Molecular Weight	128.03
AlogP	2.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H8O1S1

Molecular Weight

128.03

AlogP

2.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	121144-97-6
NORMAN SUSDAT
FDA SRS	4WDS23V0MR

Resources

Reference

CAS NUMBER

121144-97-6

NORMAN SUSDAT

FDA SRS

4WDS23V0MR

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIOPHENE-3-OL, 2,4-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References