EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9JP4N96F24
EPA CompTox	DTXSID5067479

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9JP4N96F24

EPA CompTox

DTXSID5067479


InChI Key	CSJBSYKCAKKLKG-UHFFFAOYSA-N
Smiles	CCSc1c(O)cccc1
InChI	InChI=1S/C8H10OS/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3

InChI Key

CSJBSYKCAKKLKG-UHFFFAOYSA-N

Smiles

CCSc1c(O)cccc1

InChI

InChI=1S/C8H10OS/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3

Property Name	Value
Molecular Formula	C8H10O1S1
Molecular Weight	154.05
AlogP	2.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O1S1

Molecular Weight

154.05

AlogP

2.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	29549-60-8
NORMAN SUSDAT
FDA SRS	9JP4N96F24
PubChem	122407
ChemSpider	107143.0

Resources

Reference

CAS NUMBER

29549-60-8

NORMAN SUSDAT

FDA SRS

9JP4N96F24

PubChem

122407

ChemSpider

107143.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PHENOL, 2-(ETHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References