EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00239631

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00239631


InChI Key	YFBPEWHQTCFADX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC1=NNC(=O)C1
InChI	InChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)

InChI Key

YFBPEWHQTCFADX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC1=NNC(=O)C1

InChI

InChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H26N2O1
Molecular Weight	238.2
AlogP	4.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	44.95
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H26N2O1

Molecular Weight

238.2

AlogP

4.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

44.95

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93778-27-9
NORMAN SUSDAT
PubChem	3022331
ChemSpider	2288874.0

Resources

Reference

CAS NUMBER

93778-27-9

NORMAN SUSDAT

PubChem

3022331

ChemSpider

2288874.0

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

2,4-DIHYDRO-5-UNDECYL-3H-PYRAZOL-3-ONE

Structure

Physicochemical Descriptors

Cross References