EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	810O95170J
EPA CompTox	DTXSID80868665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

810O95170J

EPA CompTox

DTXSID80868665


InChI Key	XWPCYYOZOJKYKQ-UHFFFAOYSA-N
Smiles	ClCCN(N=O)C(=O)NCCSSCCNC(=O)N(CCCl)N=O
InChI	InChI=1S/C10H18Cl2N6O4S2/c11-1-5-17(15-21)9(19)13-3-7-23-24-8-4-14-10(20)18(16-22)6-2-12/h1-8H2,(H,13,19)(H,14,20)

InChI Key

XWPCYYOZOJKYKQ-UHFFFAOYSA-N

Smiles

ClCCN(N=O)C(=O)NCCSSCCNC(=O)N(CCCl)N=O

InChI

InChI=1S/C10H18Cl2N6O4S2/c11-1-5-17(15-21)9(19)13-3-7-23-24-8-4-14-10(20)18(16-22)6-2-12/h1-8H2,(H,13,19)(H,14,20)

Property Name	Value
Molecular Formula	C10H18Cl2N6O4S2
Molecular Weight	420.02
AlogP	2.64
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	130.52
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C10H18Cl2N6O4S2

Molecular Weight

420.02

AlogP

2.64

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

130.52

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	82599-22-2
NORMAN SUSDAT
FDA SRS	810O95170J

Resources

Reference

CAS NUMBER

82599-22-2

NORMAN SUSDAT

FDA SRS

810O95170J

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

DITIOMUSTINE

Structure

Physicochemical Descriptors

Cross References