EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2564ESC0WV
EPA CompTox	DTXSID7042439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2564ESC0WV

EPA CompTox

DTXSID7042439


InChI Key	OTWBGXPTCSGQEJ-UHFFFAOYSA-N
Smiles	CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C
InChI	InChI=1S/C10H18N4S8/c1-13(2)9(17)21-19-7(15)11-5-6-12-8(16)20-22-10(18)14(3)4/h5-6H2,1-4H3,(H,11,15)(H,12,16)

InChI Key

OTWBGXPTCSGQEJ-UHFFFAOYSA-N

Smiles

CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C

InChI

InChI=1S/C10H18N4S8/c1-13(2)9(17)21-19-7(15)11-5-6-12-8(16)20-22-10(18)14(3)4/h5-6H2,1-4H3,(H,11,15)(H,12,16)

Property Name	Value
Molecular Formula	C10H18N4S8
Molecular Weight	449.93
AlogP	4.01
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	31.2
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H18N4S8

Molecular Weight

449.93

AlogP

4.01

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

31.2

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5836-23-7
NORMAN SUSDAT
FDA SRS	2564ESC0WV
PubChem	3034167
ChemSpider	2298675.0

Resources

Reference

CAS NUMBER

5836-23-7

NORMAN SUSDAT

FDA SRS

2564ESC0WV

PubChem

3034167

ChemSpider

2298675.0

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

TECORAM

Structure

Physicochemical Descriptors

Cross References