EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52GXE54RHF
EPA CompTox	DTXSID50205023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52GXE54RHF

EPA CompTox

DTXSID50205023


InChI Key	SIXMZXVQNHSLMO-UHFFFAOYSA-N
Smiles	CCNC(=O)C1(CCCCCC1)C(C)C
InChI	InChI=1S/C13H25NO/c1-4-14-12(15)13(11(2)3)9-7-5-6-8-10-13/h11H,4-10H2,1-3H3,(H,14,15)

InChI Key

SIXMZXVQNHSLMO-UHFFFAOYSA-N

Smiles

CCNC(=O)C1(CCCCCC1)C(C)C

InChI

InChI=1S/C13H25NO/c1-4-14-12(15)13(11(2)3)9-7-5-6-8-10-13/h11H,4-10H2,1-3H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H25N1O1
Molecular Weight	211.19
AlogP	3.96
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H25N1O1

Molecular Weight

211.19

AlogP

3.96

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	56471-38-6
NORMAN SUSDAT
FDA SRS	52GXE54RHF
PubChem	91874
ChemSpider	82957.0

Resources

Reference

CAS NUMBER

56471-38-6

NORMAN SUSDAT

FDA SRS

52GXE54RHF

PubChem

91874

ChemSpider

82957.0

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-ISOPROPYLCYCLOHEPTANECARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References