EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7D35H74NQX
EPA CompTox	DTXSID9075400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7D35H74NQX

EPA CompTox

DTXSID9075400


InChI Key	GUBPKKGRODRXPY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNCCC#N
InChI	InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3

InChI Key

GUBPKKGRODRXPY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNCCC#N

InChI

InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3

Property Name	Value
Molecular Formula	C21H42N2
Molecular Weight	322.33
AlogP	6.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	35.82
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H42N2

Molecular Weight

322.33

AlogP

6.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

35.82

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6281-72-7
NORMAN SUSDAT
FDA SRS	7D35H74NQX
PubChem	80490
ChemSpider	72691.0

Resources

Reference

CAS NUMBER

6281-72-7

NORMAN SUSDAT

FDA SRS

7D35H74NQX

PubChem

80490

ChemSpider

72691.0

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-(OCTADECYLAMINO)-

Structure

Physicochemical Descriptors

Cross References