EcoDrugPlus


Synonyms	2,3-dimercapto-1-propanesulfonic acid
Status
Molecule Category	Free-form
UNII	086L82361J
EPA CompTox	DTXSID5048344

Synonyms

2,3-dimercapto-1-propanesulfonic acid

Status

Molecule Category

Free-form

UNII

086L82361J

EPA CompTox

DTXSID5048344


InChI Key	JLVSRWOIZZXQAD-UHFFFAOYSA-N
Smiles	O=S(=O)(O)CC(S)CS
InChI	InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

InChI Key

JLVSRWOIZZXQAD-UHFFFAOYSA-N

Smiles

O=S(=O)(O)CC(S)CS

InChI

InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

Property Name	Value
Molecular Formula	C3H8O3S3
Molecular Weight	188.29
AlogP	0.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	54.37
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H8O3S3

Molecular Weight

188.29

AlogP

0.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

54.37

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	74-61-3
ChEBI	888
ChEMBL	CHEMBL1624767
DrugBank	DB15967
DrugCentral	2792
FDA SRS	086L82361J
KEGG	C10922
SureChEMBL	SCHEMBL135293

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

KEGG

SureChEMBL

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, 27^th July 2026

2,3-DIMERCAPTO-1-PROPANESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References