EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4M5940F31
EPA CompTox	DTXSID7058129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4M5940F31

EPA CompTox

DTXSID7058129


InChI Key	UGDSMVBQVGFJGW-UHFFFAOYSA-N
Smiles	CN(C)C(=O)OC1=CC(C)=NC2=C1CCCC2
InChI	InChI=1S/C13H18N2O2/c1-9-8-12(17-13(16)15(2)3)10-6-4-5-7-11(10)14-9/h8H,4-7H2,1-3H3

InChI Key

UGDSMVBQVGFJGW-UHFFFAOYSA-N

Smiles

CN(C)C(=O)OC1=CC(C)=NC2=C1CCCC2

InChI

InChI=1S/C13H18N2O2/c1-9-8-12(17-13(16)15(2)3)10-6-4-5-7-11(10)14-9/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C13H18N2O2
Molecular Weight	234.14
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	42.43
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18N2O2

Molecular Weight

234.14

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

42.43

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56716-21-3
NORMAN SUSDAT
FDA SRS	B4M5940F31

Resources

Reference

CAS NUMBER

56716-21-3

NORMAN SUSDAT

FDA SRS

B4M5940F31

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

HYQUINCARB

Structure

Physicochemical Descriptors

Cross References