EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6H9B5S0I6S
EPA CompTox	DTXSID20172359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6H9B5S0I6S

EPA CompTox

DTXSID20172359


InChI Key	KHXNTQRMMGXPQW-UHFFFAOYSA-N
Smiles	CCCNC1(CCCCC1)C2=CC=CC=C2
InChI	InChI=1S/C15H23N/c1-2-13-16-15(11-7-4-8-12-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3

InChI Key

KHXNTQRMMGXPQW-UHFFFAOYSA-N

Smiles

CCCNC1(CCCCC1)C2=CC=CC=C2

InChI

InChI=1S/C15H23N/c1-2-13-16-15(11-7-4-8-12-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3

Property Name	Value
Molecular Formula	C15H23N1
Molecular Weight	217.18
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H23N1

Molecular Weight

217.18

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	18949-81-0
NORMAN SUSDAT
FDA SRS	6H9B5S0I6S
PubChem	599880
ChemSpider	521518.0

Resources

Reference

CAS NUMBER

18949-81-0

NORMAN SUSDAT

FDA SRS

6H9B5S0I6S

PubChem

599880

ChemSpider

521518.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PCPR

Structure

Physicochemical Descriptors

Cross References