EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49A0A2590D
EPA CompTox	DTXSID0042084

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49A0A2590D

EPA CompTox

DTXSID0042084


InChI Key	OWNAXTAAAQTBSP-UHFFFAOYSA-N
Smiles	CN(C)C(O)=Nc1cccc(OC(O)=NC(C)(C)C)c1
InChI	InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)

InChI Key

OWNAXTAAAQTBSP-UHFFFAOYSA-N

Smiles

CN(C)C(O)=Nc1cccc(OC(O)=NC(C)(C)C)c1

InChI

InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)

Property Name	Value
Molecular Formula	C14H21N3O3
Molecular Weight	279.16
AlogP	2.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	77.65
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H21N3O3

Molecular Weight

279.16

AlogP

2.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

77.65

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4849-32-5
NORMAN SUSDAT
FDA SRS	49A0A2590D
PubChem	312440
ChemSpider	276300.0

Resources

Reference

CAS NUMBER

4849-32-5

NORMAN SUSDAT

FDA SRS

49A0A2590D

PubChem

312440

ChemSpider

276300.0

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

KARBUTILATE

Structure

Physicochemical Descriptors

Cross References