EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZG2L2878MD
EPA CompTox	DTXSID40881370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZG2L2878MD

EPA CompTox

DTXSID40881370


InChI Key	GINRFPGQEWNBJV-UHFFFAOYSA-N
Smiles	CC1CC(=NN1c2sc3CCCCc3n2)N
InChI	InChI=1S/C11H16N4S/c1-7-6-10(12)14-15(7)11-13-8-4-2-3-5-9(8)16-11/h7H,2-6H2,1H3,(H2,12,14)

InChI Key

GINRFPGQEWNBJV-UHFFFAOYSA-N

Smiles

CC1CC(=NN1c2sc3CCCCc3n2)N

InChI

InChI=1S/C11H16N4S/c1-7-6-10(12)14-15(7)11-13-8-4-2-3-5-9(8)16-11/h7H,2-6H2,1H3,(H2,12,14)

Property Name	Value
Molecular Formula	C11H16N4S1
Molecular Weight	236.11
AlogP	2.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.01
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H16N4S1

Molecular Weight

236.11

AlogP

2.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.01

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	100035-75-4
NORMAN SUSDAT
FDA SRS	ZG2L2878MD

Resources

Reference

CAS NUMBER

100035-75-4

NORMAN SUSDAT

FDA SRS

ZG2L2878MD

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

EVANDAMINE

Structure

Physicochemical Descriptors

Cross References