EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86YUD29XF6
EPA CompTox	DTXSID60195380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86YUD29XF6

EPA CompTox

DTXSID60195380


InChI Key	KAHUZKHNNDOJNT-UHFFFAOYSA-N
Smiles	OC(=O)CCSCSCCC(=O)O
InChI	InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChI Key

KAHUZKHNNDOJNT-UHFFFAOYSA-N

Smiles

OC(=O)CCSCSCCC(=O)O

InChI

InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)

Property Name	Value
Molecular Formula	C7H12O4S2
Molecular Weight	224.02
AlogP	1.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	74.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H12O4S2

Molecular Weight

224.02

AlogP

1.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

74.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4265-57-0
NORMAN SUSDAT
FDA SRS	86YUD29XF6
PubChem	18601
ChemSpider	17568.0

Resources

Reference

CAS NUMBER

4265-57-0

NORMAN SUSDAT

FDA SRS

86YUD29XF6

PubChem

18601

ChemSpider

17568.0

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

3,3'-(METHYLENEBIS(THIO))BISPROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References