EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72T2IN94I4
EPA CompTox	DTXSID3024287

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72T2IN94I4

EPA CompTox

DTXSID3024287


InChI Key	XVOKUMIPKHGGTN-UHFFFAOYSA-N
Smiles	CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C
InChI	InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

InChI Key

XVOKUMIPKHGGTN-UHFFFAOYSA-N

Smiles

CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C

InChI

InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

Property Name	Value
Molecular Formula	C15H19N3O3
Molecular Weight	289.14
AlogP	1.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	91.65
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H19N3O3

Molecular Weight

289.14

AlogP

1.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

91.65

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	81335-77-5
NORMAN SUSDAT
FDA SRS	72T2IN94I4
PubChem	54740
ChemSpider	49447.0

Resources

Reference

CAS NUMBER

81335-77-5

NORMAN SUSDAT

FDA SRS

72T2IN94I4

PubChem

54740

ChemSpider

49447.0

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

IMAZETHAPYR

Structure

Physicochemical Descriptors

Cross References