EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A6JO803536
EPA CompTox	DTXSID9061463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A6JO803536

EPA CompTox

DTXSID9061463


InChI Key	SOOARYARZPXNAL-UHFFFAOYSA-N
Smiles	CSc1c(O)cccc1
InChI	InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

InChI Key

SOOARYARZPXNAL-UHFFFAOYSA-N

Smiles

CSc1c(O)cccc1

InChI

InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/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	1073-29-6
NORMAN SUSDAT
FDA SRS	A6JO803536
PubChem	61261
ChemSpider	55201.0

Resources

Reference

CAS NUMBER

1073-29-6

NORMAN SUSDAT

FDA SRS

A6JO803536

PubChem

61261

ChemSpider

55201.0

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-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References