EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8067026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8067026


InChI Key	YJMUGCWPZVMLMP-UHFFFAOYSA-N
Smiles	CCNc1nc(nc(SSc2nc(nc(NCC)n2)N(CC)CC)n1)N(CC)CC
InChI	InChI=1S/C18H32N10S2/c1-7-19-13-21-15(27(9-3)10-4)25-17(23-13)29-30-18-24-14(20-8-2)22-16(26-18)28(11-5)12-6/h7-12H2,1-6H3,(H,19,21,23,25)(H,20,22,24,26)

InChI Key

YJMUGCWPZVMLMP-UHFFFAOYSA-N

Smiles

CCNc1nc(nc(SSc2nc(nc(NCC)n2)N(CC)CC)n1)N(CC)CC

InChI

InChI=1S/C18H32N10S2/c1-7-19-13-21-15(27(9-3)10-4)25-17(23-13)29-30-18-24-14(20-8-2)22-16(26-18)28(11-5)12-6/h7-12H2,1-6H3,(H,19,21,23,25)(H,20,22,24,26)

Property Name	Value
Molecular Formula	C18H32N10S2
Molecular Weight	452.23
AlogP	2.26
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	114.34
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H32N10S2

Molecular Weight

452.23

AlogP

2.26

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

114.34

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	24831-41-2
NORMAN SUSDAT
PubChem	90625
ChemSpider	81825.0

Resources

Reference

CAS NUMBER

24831-41-2

NORMAN SUSDAT

PubChem

90625

ChemSpider

81825.0

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

1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-DITHIOBIS[N,N,N'-TRIETHYL-

Structure

Physicochemical Descriptors

Cross References