EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58O51Z0A2I
EPA CompTox	DTXSID00335581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58O51Z0A2I

EPA CompTox

DTXSID00335581


InChI Key	IHRSRTFITLMUQC-UHFFFAOYSA-N
Smiles	CC1=C(CCO1)S;CC([O-])=O.CC1=C(S)CCO1
InChI	InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

InChI Key

IHRSRTFITLMUQC-UHFFFAOYSA-N

Smiles

CC1=C(CCO1)S;CC([O-])=O.CC1=C(S)CCO1

InChI

InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

Property Name	Value
Molecular Formula	C5H8O1S1
Molecular Weight	116.03
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	9.23
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H8O1S1

Molecular Weight

116.03

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

9.23

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	26486-13-5
NORMAN SUSDAT
FDA SRS	58O51Z0A2I

Resources

Reference

CAS NUMBER

26486-13-5

NORMAN SUSDAT

FDA SRS

58O51Z0A2I

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

4,5-DIHYDRO-3-MERCAPTO-2-METHYLFURAN

Structure

Physicochemical Descriptors

Cross References