EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4908G80N1X
EPA CompTox	DTXSID7042069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4908G80N1X

EPA CompTox

DTXSID7042069


InChI Key	QOBMKVRRANLSMZ-UHFFFAOYSA-N
Smiles	CN(C)C(O)=NC1CCC2C3CCC(C3)C12
InChI	InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)

InChI Key

QOBMKVRRANLSMZ-UHFFFAOYSA-N

Smiles

CN(C)C(O)=NC1CCC2C3CCC(C3)C12

InChI

InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)

Property Name	Value
Molecular Formula	C13H22N2O1
Molecular Weight	222.17
AlogP	2.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H22N2O1

Molecular Weight

222.17

AlogP

2.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28805-78-9
NORMAN SUSDAT
FDA SRS	4908G80N1X
PubChem	3035253
ChemSpider	2299536.0

Resources

Reference

CAS NUMBER

28805-78-9

NORMAN SUSDAT

FDA SRS

4908G80N1X

PubChem

3035253

ChemSpider

2299536.0

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

ISONORURON

Structure

Physicochemical Descriptors

Cross References