EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40885494

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40885494


InChI Key	KSODEYYYINEFHT-UHFFFAOYSA-N
Smiles	N#CC1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C
InChI	InChI=1/C20H27N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11H2,1-4H3

InChI Key

KSODEYYYINEFHT-UHFFFAOYSA-N

Smiles

N#CC1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C

InChI

InChI=1/C20H27N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11H2,1-4H3

Property Name	Value
Molecular Formula	C20H27N
Molecular Weight	281.21
AlogP	5.34
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H27N

Molecular Weight

281.21

AlogP

5.34

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31148-95-5
NORMAN SUSDAT
PubChem	95346

Resources

Reference

CAS NUMBER

31148-95-5

NORMAN SUSDAT

PubChem

95346

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

[1R-(A,4Aß,10AA)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References