EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	14J2G0U3NQ
EPA CompTox	DTXSID30169614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

14J2G0U3NQ

EPA CompTox

DTXSID30169614


InChI Key	PVCULFYROUOVGJ-UHFFFAOYSA-N
Smiles	CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O
InChI	InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

InChI Key

PVCULFYROUOVGJ-UHFFFAOYSA-N

Smiles

CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O

InChI

InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

Property Name	Value
Molecular Formula	C6H14ClN3O5S2
Molecular Weight	307.01
AlogP	-0.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	107.35
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C6H14ClN3O5S2

Molecular Weight

307.01

AlogP

-0.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

107.35

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	173424-77-6
NORMAN SUSDAT
FDA SRS	14J2G0U3NQ
PubChem	3081349

Resources

Reference

CAS NUMBER

173424-77-6

NORMAN SUSDAT

FDA SRS

14J2G0U3NQ

PubChem

3081349

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

LAROMUSTINE

Structure

Physicochemical Descriptors

Cross References