EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50960281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50960281


InChI Key	SBQWUJVATMNCKQ-UHFFFAOYSA-N
Smiles	O=C(N(C)C)C1CC(C)CCC1C(C)C
InChI	InChI=1/C13H25NO/c1-9(2)11-7-6-10(3)8-12(11)13(15)14(4)5/h9-12H,6-8H2,1-5H3

InChI Key

SBQWUJVATMNCKQ-UHFFFAOYSA-N

Smiles

O=C(N(C)C)C1CC(C)CCC1C(C)C

InChI

InChI=1/C13H25NO/c1-9(2)11-7-6-10(3)8-12(11)13(15)14(4)5/h9-12H,6-8H2,1-5H3

Property Name	Value
Molecular Formula	C13H25NO
Molecular Weight	211.19
AlogP	2.78
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H25NO

Molecular Weight

211.19

AlogP

2.78

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	39668-77-4
NORMAN SUSDAT
PubChem	3016104

Resources

Reference

CAS NUMBER

39668-77-4

NORMAN SUSDAT

PubChem

3016104

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

2-(ISOPROPYL)-N,N,5-TRIMETHYLCYCLOHEXANECARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References