EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60887718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60887718


InChI Key	PWMKDAYGQYJJMT-UHFFFAOYSA-N
Smiles	O=C(OCCCC)CC(SC(=S)N(CC)CC)C(=O)OCCCC
InChI	InChI=1/C17H31NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h14H,5-13H2,1-4H3

InChI Key

PWMKDAYGQYJJMT-UHFFFAOYSA-N

Smiles

O=C(OCCCC)CC(SC(=S)N(CC)CC)C(=O)OCCCC

InChI

InChI=1/C17H31NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h14H,5-13H2,1-4H3

Property Name	Value
Molecular Formula	C17H31NO4S2
Molecular Weight	377.17
AlogP	3.79
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	55.84
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H31NO4S2

Molecular Weight

377.17

AlogP

3.79

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

55.84

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	70715-09-2
NORMAN SUSDAT
PubChem	116683

Resources

Reference

CAS NUMBER

70715-09-2

NORMAN SUSDAT

PubChem

116683

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

DIBUTYL [[(DIETHYLAMINO)THIOXOMETHYL]THIO]SUCCINATE

Structure

Physicochemical Descriptors

Cross References