EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PPM8SX5Q3V
EPA CompTox	DTXSID00214403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PPM8SX5Q3V

EPA CompTox

DTXSID00214403


InChI Key	NGXUUAFYUCOICP-UHFFFAOYSA-N
Smiles	CCn1c(=O)cc(N)n(CC=C)c1=O
InChI	InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3

InChI Key

NGXUUAFYUCOICP-UHFFFAOYSA-N

Smiles

CCn1c(=O)cc(N)n(CC=C)c1=O

InChI

InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3

Property Name	Value
Molecular Formula	C9H13N3O2
Molecular Weight	195.1
AlogP	-0.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	70.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H13N3O2

Molecular Weight

195.1

AlogP

-0.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

70.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	642-44-4
NORMAN SUSDAT
FDA SRS	PPM8SX5Q3V
PubChem	12551
ChemSpider	12033.0

Resources

Reference

CAS NUMBER

642-44-4

NORMAN SUSDAT

FDA SRS

PPM8SX5Q3V

PubChem

12551

ChemSpider

12033.0

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, 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

AMINOMETRADINE

Structure

Physicochemical Descriptors

Cross References