EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HUH663DN8F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HUH663DN8F


InChI Key	ZLVOFPSPMOLPJY-UHFFFAOYSA-N
Smiles	CCCCCC(C)NCc1c(C)cc(C)cc1C
InChI	InChI=1S/C17H29N/c1-6-7-8-9-16(5)18-12-17-14(3)10-13(2)11-15(17)4/h10-11,16,18H,6-9,12H2,1-5H3

InChI Key

ZLVOFPSPMOLPJY-UHFFFAOYSA-N

Smiles

CCCCCC(C)NCc1c(C)cc(C)cc1C

InChI

InChI=1S/C17H29N/c1-6-7-8-9-16(5)18-12-17-14(3)10-13(2)11-15(17)4/h10-11,16,18H,6-9,12H2,1-5H3

Property Name	Value
Molecular Formula	C17H29N1
Molecular Weight	247.23
AlogP	4.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	12.03
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H29N1

Molecular Weight

247.23

AlogP

4.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

12.03

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	58757-61-2
NORMAN SUSDAT
FDA SRS	HUH663DN8F

Resources

Reference

CAS NUMBER

58757-61-2

NORMAN SUSDAT

FDA SRS

HUH663DN8F

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

TRIMEXILINE

Structure

Physicochemical Descriptors

Cross References