EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H28VHA5U7J
EPA CompTox	DTXSID20206385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H28VHA5U7J

EPA CompTox

DTXSID20206385


InChI Key	XUDGDVPXDYGCTG-UHFFFAOYSA-N
Smiles	O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChI	InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2

InChI Key

XUDGDVPXDYGCTG-UHFFFAOYSA-N

Smiles

O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O

InChI

InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2

Property Name	Value
Molecular Formula	C14H16N2O12S1
Molecular Weight	436.04
AlogP	-1.16
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	8.0
Polar Surface Area	179.96
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C14H16N2O12S1

Molecular Weight

436.04

AlogP

-1.16

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

8.0

Polar Surface Area

179.96

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	57683-72-4
NORMAN SUSDAT
FDA SRS	H28VHA5U7J
PubChem	93771
ChemSpider	84638.0

Resources

Reference

CAS NUMBER

57683-72-4

NORMAN SUSDAT

FDA SRS

H28VHA5U7J

PubChem

93771

ChemSpider

84638.0

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

BIS(2-(SUCCINIMIDOOXYCARBONYLOXY)ETHYL)SULFONE

Structure

Physicochemical Descriptors

Cross References