EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S546VL65DB
EPA CompTox	DTXSID70199213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S546VL65DB

EPA CompTox

DTXSID70199213


InChI Key	GQFRNZVKWUZJJY-UHFFFAOYSA-N
Smiles	CCNC(=O)C1(CCCCC1)C(C)C
InChI	InChI=1S/C12H23NO/c1-4-13-11(14)12(10(2)3)8-6-5-7-9-12/h10H,4-9H2,1-3H3,(H,13,14)

InChI Key

GQFRNZVKWUZJJY-UHFFFAOYSA-N

Smiles

CCNC(=O)C1(CCCCC1)C(C)C

InChI

InChI=1S/C12H23NO/c1-4-13-11(14)12(10(2)3)8-6-5-7-9-12/h10H,4-9H2,1-3H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H23N1O1
Molecular Weight	197.18
AlogP	3.57
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H23N1O1

Molecular Weight

197.18

AlogP

3.57

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	51200-95-4
NORMAN SUSDAT
FDA SRS	S546VL65DB
PubChem	3016622
ChemSpider	2284542.0

Resources

Reference

CAS NUMBER

51200-95-4

NORMAN SUSDAT

FDA SRS

S546VL65DB

PubChem

3016622

ChemSpider

2284542.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-ETHYL-1-ISOPROPYLCYCLOHEXANECARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References