EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069120

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069120


InChI Key	ARSMZQPQPVWIFJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCC#N
InChI	InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-12,14-15H2,1H3

InChI Key

ARSMZQPQPVWIFJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCC#N

InChI

InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-12,14-15H2,1H3

Property Name	Value
Molecular Formula	C15H29N1O1
Molecular Weight	239.22
AlogP	4.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	33.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H29N1O1

Molecular Weight

239.22

AlogP

4.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

33.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56637-94-6
NORMAN SUSDAT
PubChem	92474
ChemSpider	83489.0

Resources

Reference

CAS NUMBER

56637-94-6

NORMAN SUSDAT

PubChem

92474

ChemSpider

83489.0

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

PROPANENITRILE, 3-(DODECYLOXY)-

Structure

Physicochemical Descriptors

Cross References