EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	036180247V
EPA CompTox	DTXSID8037596

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

036180247V

EPA CompTox

DTXSID8037596


InChI Key	MGLWZSOBALDPEK-UHFFFAOYSA-N
Smiles	CCNC1=NC(SC)=NC(NCC)=N1
InChI	InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

InChI Key

MGLWZSOBALDPEK-UHFFFAOYSA-N

Smiles

CCNC1=NC(SC)=NC(NCC)=N1

InChI

InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H15N5S1
Molecular Weight	213.1
AlogP	0.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.19
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H15N5S1

Molecular Weight

213.1

AlogP

0.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.19

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1014-70-6
NORMAN SUSDAT
FDA SRS	036180247V
PubChem	13905
ChemSpider	13303.0

Resources

Reference

CAS NUMBER

1014-70-6

NORMAN SUSDAT

FDA SRS

036180247V

PubChem

13905

ChemSpider

13303.0

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

SIMETRYN

Structure

Physicochemical Descriptors

Cross References