EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N8HYM8RFV5
EPA CompTox	DTXSID6062254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N8HYM8RFV5

EPA CompTox

DTXSID6062254


InChI Key	QKSQEJXIILKPDX-UHFFFAOYSA-N
Smiles	C1CCC(CC1)N=Cc1ccccc1
InChI	InChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2/b14-11-

InChI Key

QKSQEJXIILKPDX-UHFFFAOYSA-N

Smiles

C1CCC(CC1)N=Cc1ccccc1

InChI

InChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2/b14-11-

Property Name	Value
Molecular Formula	C13H17N1
Molecular Weight	187.14
AlogP	3.44
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.36
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H17N1

Molecular Weight

187.14

AlogP

3.44

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.36

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2211-66-7
NORMAN SUSDAT
FDA SRS	N8HYM8RFV5
PubChem	75167
ChemSpider	67715.0

Resources

Reference

CAS NUMBER

2211-66-7

NORMAN SUSDAT

FDA SRS

N8HYM8RFV5

PubChem

75167

ChemSpider

67715.0

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

CYCLOHEXANAMINE, N-(PHENYLMETHYLENE)-

Structure

Physicochemical Descriptors

Cross References