EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070307


InChI Key	VNMUQCJCURWNKC-UHFFFAOYSA-N
Smiles	CCCCCCCC1CCC(CC1)C1CCC(CC1)C#N
InChI	InChI=1S/C20H35N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h17-20H,2-15H2,1H3/t17-,18-,19-,20+

InChI Key

VNMUQCJCURWNKC-UHFFFAOYSA-N

Smiles

CCCCCCCC1CCC(CC1)C1CCC(CC1)C#N

InChI

InChI=1S/C20H35N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h17-20H,2-15H2,1H3/t17-,18-,19-,20+

Property Name	Value
Molecular Formula	C20H35N1
Molecular Weight	289.28
AlogP	6.48
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	23.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H35N1

Molecular Weight

289.28

AlogP

6.48

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

23.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	65355-37-5
NORMAN SUSDAT
PubChem	103367
ChemSpider	93334.0

Resources

Reference

CAS NUMBER

65355-37-5

NORMAN SUSDAT

PubChem

103367

ChemSpider

93334.0

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

[1,1'-BICYCLOHEXYL]-4-CARBONITRILE, 4'-HEPTYL-, (TRANS,TRANS)-

Structure

Physicochemical Descriptors

Cross References