EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NA91GV8GDJ
EPA CompTox	DTXSID10144848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NA91GV8GDJ

EPA CompTox

DTXSID10144848


InChI Key	XBEDAMVJWVPVDS-UHFFFAOYSA-N
Smiles	Cn1c2c(n(CCCCC(=O)C)cn2)c(=O)n(C)c1=O
InChI	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

InChI Key

XBEDAMVJWVPVDS-UHFFFAOYSA-N

Smiles

Cn1c2c(n(CCCCC(=O)C)cn2)c(=O)n(C)c1=O

InChI

InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C13H18N4O3
Molecular Weight	278.14
AlogP	0.19
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	78.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H18N4O3

Molecular Weight

278.14

AlogP

0.19

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

78.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10226-54-7
NORMAN SUSDAT
FDA SRS	NA91GV8GDJ
PubChem	65599
ChemSpider	59040.0

Resources

Reference

CAS NUMBER

10226-54-7

NORMAN SUSDAT

FDA SRS

NA91GV8GDJ

PubChem

65599

ChemSpider

59040.0

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

LOMIFYLLINE

Structure

Physicochemical Descriptors

Cross References