EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70913739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70913739


InChI Key	XQFUAOZYESVVFL-UHFFFAOYSA-N
Smiles	N#CC(C=1C=CC=C(OC)C1)CCCCCCCCCCCC
InChI	InChI=1/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3

InChI Key

XQFUAOZYESVVFL-UHFFFAOYSA-N

Smiles

N#CC(C=1C=CC=C(OC)C1)CCCCCCCCCCCC

InChI

InChI=1/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3

Property Name	Value
Molecular Formula	C21H33NO
Molecular Weight	315.26
AlogP	6.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	33.02
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H33NO

Molecular Weight

315.26

AlogP

6.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

33.02

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	97692-46-1
NORMAN SUSDAT
PubChem	113414

Resources

Reference

CAS NUMBER

97692-46-1

NORMAN SUSDAT

PubChem

113414

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-(3-METHOXYPHENYL)TRIDECANE-1-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References