EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5RTA398U4H
EPA CompTox	DTXSID4045189

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5RTA398U4H

EPA CompTox

DTXSID4045189


InChI Key	RBQOQRRFDPXAGN-UHFFFAOYSA-N
Smiles	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
InChI	InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

InChI Key

RBQOQRRFDPXAGN-UHFFFAOYSA-N

Smiles

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C

InChI

InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C15H22N4O3
Molecular Weight	306.17
AlogP	1.07
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	78.89
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H22N4O3

Molecular Weight

306.17

AlogP

1.07

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

78.89

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	55242-55-2
NORMAN SUSDAT
FDA SRS	5RTA398U4H
PubChem	4938
ChemSpider	4769.0

Resources

Reference

CAS NUMBER

55242-55-2

NORMAN SUSDAT

FDA SRS

5RTA398U4H

PubChem

4938

ChemSpider

4769.0

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

PROPENTOFYLLINE

Structure

Physicochemical Descriptors

Cross References