EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52GQ058752
EPA CompTox	DTXSID60198790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52GQ058752

EPA CompTox

DTXSID60198790


InChI Key	VTAPYUYITKYXJB-UHFFFAOYSA-N
Smiles	CC(C)(CCOC=O)S;CC(C)(S)CCOC=O
InChI	InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

InChI Key

VTAPYUYITKYXJB-UHFFFAOYSA-N

Smiles

CC(C)(CCOC=O)S;CC(C)(S)CCOC=O

InChI

InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C6H12O2S1
Molecular Weight	148.06
AlogP	1.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12O2S1

Molecular Weight

148.06

AlogP

1.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	50746-10-6
NORMAN SUSDAT
FDA SRS	52GQ058752

Resources

Reference

CAS NUMBER

50746-10-6

NORMAN SUSDAT

FDA SRS

52GQ058752

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

3-MERCAPTO-3-METHYLBUTYL FORMATE

Structure

Physicochemical Descriptors

Cross References