EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V93U9DH62C
EPA CompTox	DTXSID0022981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V93U9DH62C

EPA CompTox

DTXSID0022981


InChI Key	URJQOOISAKEBKW-UHFFFAOYSA-N
Smiles	CCOc1c(cnn(C)c1=O)N1CCOCC1
InChI	InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

InChI Key

URJQOOISAKEBKW-UHFFFAOYSA-N

Smiles

CCOc1c(cnn(C)c1=O)N1CCOCC1

InChI

InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N3O3
Molecular Weight	239.13
AlogP	0.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	56.59
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H17N3O3

Molecular Weight

239.13

AlogP

0.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

56.59

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	38957-41-4
NORMAN SUSDAT
FDA SRS	V93U9DH62C
PubChem	3221
ChemSpider	3108.0

Resources

Reference

CAS NUMBER

38957-41-4

NORMAN SUSDAT

FDA SRS

V93U9DH62C

PubChem

3221

ChemSpider

3108.0

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

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Structure

Physicochemical Descriptors

Cross References