EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EBU4QXP4NQ
EPA CompTox	DTXSID60210360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EBU4QXP4NQ

EPA CompTox

DTXSID60210360


InChI Key	SPQBHESGHZSSMQ-UHFFFAOYSA-N
Smiles	CCN(CC)C(=S)SCNC(=S)NCSC(=S)N(CC)CC
InChI	InChI=1S/C13H26N4S5/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)

InChI Key

SPQBHESGHZSSMQ-UHFFFAOYSA-N

Smiles

CCN(CC)C(=S)SCNC(=S)NCSC(=S)N(CC)CC

InChI

InChI=1S/C13H26N4S5/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)

Property Name	Value
Molecular Formula	C13H26N4S5
Molecular Weight	398.08
AlogP	3.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	30.87
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H26N4S5

Molecular Weight

398.08

AlogP

3.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

30.87

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6142-41-2
NORMAN SUSDAT
FDA SRS	EBU4QXP4NQ
PubChem	3034170
ChemSpider	2298677.0

Resources

Reference

CAS NUMBER

6142-41-2

NORMAN SUSDAT

FDA SRS

EBU4QXP4NQ

PubChem

3034170

ChemSpider

2298677.0

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

CARBONOTHIOYLBIS(IMINOMETHYLENE) BIS(DIETHYLDITHIOCARBAMATE)

Structure

Physicochemical Descriptors

Cross References