EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LZ0JRQ01AV
EPA CompTox	DTXSID50224330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LZ0JRQ01AV

EPA CompTox

DTXSID50224330


InChI Key	KLHDJBCAYIXOTA-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)CS
InChI	InChI=1S/C5H10O2S/c1-4(2)7-5(6)3-8/h4,8H,3H2,1-2H3

InChI Key

KLHDJBCAYIXOTA-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)CS

InChI

InChI=1S/C5H10O2S/c1-4(2)7-5(6)3-8/h4,8H,3H2,1-2H3

Property Name	Value
Molecular Formula	C5H10O2S1
Molecular Weight	134.04
AlogP	0.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H10O2S1

Molecular Weight

134.04

AlogP

0.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	7383-61-1
NORMAN SUSDAT
FDA SRS	LZ0JRQ01AV
PubChem	81864
ChemSpider	73873.0

Resources

Reference

CAS NUMBER

7383-61-1

NORMAN SUSDAT

FDA SRS

LZ0JRQ01AV

PubChem

81864

ChemSpider

73873.0

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

ISOPROPYL THIOGLYCOLATE

Structure

Physicochemical Descriptors

Cross References