EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071620


InChI Key	NSEZEILPAFNORQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOCCC#N
InChI	InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h2-14,16-17H2,1H3

InChI Key

NSEZEILPAFNORQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOCCC#N

InChI

InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h2-14,16-17H2,1H3

Property Name	Value
Molecular Formula	C17H33N1O1
Molecular Weight	267.26
AlogP	5.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	33.02
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H33N1O1

Molecular Weight

267.26

AlogP

5.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

33.02

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68527-83-3
NORMAN SUSDAT
PubChem	110472
ChemSpider	99162.0

Resources

Reference

CAS NUMBER

68527-83-3

NORMAN SUSDAT

PubChem

110472

ChemSpider

99162.0

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-(TETRADECYLOXY)-

Structure

Physicochemical Descriptors

Cross References