EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5B38KF5WZQ
EPA CompTox	DTXSID70219041

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5B38KF5WZQ

EPA CompTox

DTXSID70219041


InChI Key	BFSIDIWZBQSIHF-UHFFFAOYSA-N
Smiles	OS(=O)(=O)CC(=O)CS(=O)(=O)O
InChI	InChI=1S/C3H6O7S2/c4-3(1-11(5,6)7)2-12(8,9)10/h1-2H2,(H,5,6,7)(H,8,9,10)

InChI Key

BFSIDIWZBQSIHF-UHFFFAOYSA-N

Smiles

OS(=O)(=O)CC(=O)CS(=O)(=O)O

InChI

InChI=1S/C3H6O7S2/c4-3(1-11(5,6)7)2-12(8,9)10/h1-2H2,(H,5,6,7)(H,8,9,10)

Property Name	Value
Molecular Formula	C3H6O7S2
Molecular Weight	217.96
AlogP	-1.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	125.81
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C3H6O7S2

Molecular Weight

217.96

AlogP

-1.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

125.81

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	690-78-8
NORMAN SUSDAT
FDA SRS	5B38KF5WZQ
PubChem	69648
ChemSpider	62849.0

Resources

Reference

CAS NUMBER

690-78-8

NORMAN SUSDAT

FDA SRS

5B38KF5WZQ

PubChem

69648

ChemSpider

62849.0

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

2-OXOPROPANE-1,3-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References