EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9C8Z5F38D0
EPA CompTox	DTXSID6046767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9C8Z5F38D0

EPA CompTox

DTXSID6046767


InChI Key	WHUWQSQEVISUMC-UHFFFAOYSA-N
Smiles	CC(C)Cn1cnc2N(C)C(=O)N(C)C(=O)c12
InChI	InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3

InChI Key

WHUWQSQEVISUMC-UHFFFAOYSA-N

Smiles

CC(C)Cn1cnc2N(C)C(=O)N(C)C(=O)c12

InChI

InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3

Property Name	Value
Molecular Formula	C11H16N4O2
Molecular Weight	236.13
AlogP	0.09
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	61.82
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H16N4O2

Molecular Weight

236.13

AlogP

0.09

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

61.82

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	90162-60-0
NORMAN SUSDAT
FDA SRS	9C8Z5F38D0

Resources

Reference

CAS NUMBER

90162-60-0

NORMAN SUSDAT

FDA SRS

9C8Z5F38D0

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

ISBUFYLLINE

Structure

Physicochemical Descriptors

Cross References