EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067692


InChI Key	BUPCSJIRCTYAHP-UHFFFAOYSA-N
Smiles	CC(=O)N1CN2CN(C1)CN(C2)C(=O)C
InChI	InChI=1S/C9H16N4O2/c1-8(14)12-4-10-3-11(5-12)7-13(6-10)9(2)15/h3-7H2,1-2H3

InChI Key

BUPCSJIRCTYAHP-UHFFFAOYSA-N

Smiles

CC(=O)N1CN2CN(C1)CN(C2)C(=O)C

InChI

InChI=1S/C9H16N4O2/c1-8(14)12-4-10-3-11(5-12)7-13(6-10)9(2)15/h3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H16N4O2
Molecular Weight	212.13
AlogP	-0.9
Hydrogen Bond Acceptor	4.0
Polar Surface Area	47.1
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H16N4O2

Molecular Weight

212.13

AlogP

-0.9

Hydrogen Bond Acceptor

4.0

Polar Surface Area

47.1

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	32516-05-5
NORMAN SUSDAT
PubChem	100288
ChemSpider	90634.0

Resources

Reference

CAS NUMBER

32516-05-5

NORMAN SUSDAT

PubChem

100288

ChemSpider

90634.0

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

1,3,5,7-TETRAAZABICYCLO[3.3.1]NONANE, 3,7-DIACETYL-

Structure

Physicochemical Descriptors

Cross References