EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90240438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90240438


InChI Key	XBIXIXVLXVOCKH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCN1CC(=O)N=C1N
InChI	InChI=1S/C13H25N3O/c1-2-3-4-5-6-7-8-9-10-16-11-12(17)15-13(16)14/h2-11H2,1H3,(H2,14,15,17)

InChI Key

XBIXIXVLXVOCKH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCN1CC(=O)N=C1N

InChI

InChI=1S/C13H25N3O/c1-2-3-4-5-6-7-8-9-10-16-11-12(17)15-13(16)14/h2-11H2,1H3,(H2,14,15,17)

Property Name	Value
Molecular Formula	C13H25N3O1
Molecular Weight	239.2
AlogP	3.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	59.68
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H25N3O1

Molecular Weight

239.2

AlogP

3.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

59.68

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94087-68-0
NORMAN SUSDAT
PubChem	3023440
ChemSpider	2289652.0

Resources

Reference

CAS NUMBER

94087-68-0

NORMAN SUSDAT

PubChem

3023440

ChemSpider

2289652.0

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

2-AMINO-1-DECYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References