EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	90HAL41673
EPA CompTox	DTXSID0064595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

90HAL41673

EPA CompTox

DTXSID0064595


InChI Key	DSCJETUEDFKYGN-UHFFFAOYSA-N
Smiles	COc1c(S)cccc1
InChI	InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3

InChI Key

DSCJETUEDFKYGN-UHFFFAOYSA-N

Smiles

COc1c(S)cccc1

InChI

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

Property Name	Value
Molecular Formula	C7H8O1S1
Molecular Weight	140.03
AlogP	1.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8O1S1

Molecular Weight

140.03

AlogP

1.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	7217-59-6
NORMAN SUSDAT
FDA SRS	90HAL41673
PubChem	23642
ChemSpider	22107.0

Resources

Reference

CAS NUMBER

7217-59-6

NORMAN SUSDAT

FDA SRS

90HAL41673

PubChem

23642

ChemSpider

22107.0

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

BENZENETHIOL, 2-METHOXY-

Structure

Physicochemical Descriptors

Cross References