EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3069481

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3069481


InChI Key	UKMOTPPGNSDWRI-UHFFFAOYSA-N
Smiles	CCCCCCN(CCCCCC)/C=C/C=C(C#N)C#N
InChI	InChI=1S/C18H29N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-12,15H,3-10,13-14H2,1-2H3/b15-11+

InChI Key

UKMOTPPGNSDWRI-UHFFFAOYSA-N

Smiles

CCCCCCN(CCCCCC)/C=C/C=C(C#N)C#N

InChI

InChI=1S/C18H29N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-12,15H,3-10,13-14H2,1-2H3/b15-11+

Property Name	Value
Molecular Formula	C18H29N3
Molecular Weight	287.24
AlogP	4.94
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	50.82
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H29N3

Molecular Weight

287.24

AlogP

4.94

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

50.82

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	61600-15-5
NORMAN SUSDAT
PubChem	108562
ChemSpider	97613.0

Resources

Reference

CAS NUMBER

61600-15-5

NORMAN SUSDAT

PubChem

108562

ChemSpider

97613.0

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...

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Last update: Monday, 3 November 2025

PROPANEDINITRILE, [3-(DIHEXYLAMINO)-2-PROPENYLIDENE]-

Structure

Physicochemical Descriptors

Cross References