EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2OHG8V08NL
EPA CompTox	DTXSID60218366

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2OHG8V08NL

EPA CompTox

DTXSID60218366


InChI Key	JWDFQMWEFLOOED-UHFFFAOYSA-N
Smiles	O=C(CCSSc1ncccc1)ON1C(=O)CCC1=O
InChI	InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2

InChI Key

JWDFQMWEFLOOED-UHFFFAOYSA-N

Smiles

O=C(CCSSc1ncccc1)ON1C(=O)CCC1=O

InChI

InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2

Property Name	Value
Molecular Formula	C12H12N2O4S2
Molecular Weight	312.02
AlogP	1.82
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	76.57
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H12N2O4S2

Molecular Weight

312.02

AlogP

1.82

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

76.57

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68181-17-9
NORMAN SUSDAT
FDA SRS	2OHG8V08NL
PubChem	100682
ChemSpider	90967.0

Resources

Reference

CAS NUMBER

68181-17-9

NORMAN SUSDAT

FDA SRS

2OHG8V08NL

PubChem

100682

ChemSpider

90967.0

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

N-SUCCINIMIDYL 3-(2-PYRIDYLDITHIO)PROPIONATE

Structure

Physicochemical Descriptors

Cross References