EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XT2NW8D545
EPA CompTox	DTXSID6063561

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XT2NW8D545

EPA CompTox

DTXSID6063561


InChI Key	JTMBCYAUSCBSEY-UHFFFAOYSA-N
Smiles	CC(C)(S)C(=O)O
InChI	InChI=1S/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

InChI Key

JTMBCYAUSCBSEY-UHFFFAOYSA-N

Smiles

CC(C)(S)C(=O)O

InChI

InChI=1S/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

Property Name	Value
Molecular Formula	C4H8O2S1
Molecular Weight	120.02
AlogP	0.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H8O2S1

Molecular Weight

120.02

AlogP

0.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	4695-31-2
NORMAN SUSDAT
FDA SRS	XT2NW8D545
PubChem	78421
ChemSpider	70790.0

Resources

Reference

CAS NUMBER

4695-31-2

NORMAN SUSDAT

FDA SRS

XT2NW8D545

PubChem

78421

ChemSpider

70790.0

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

2-MERCAPTOISOBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References