EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70886015

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70886015


InChI Key	RIZITHXTPOYYMA-UHFFFAOYSA-N
Smiles	NCC1CC2CC1C3C4CC(C5C6CCC(C6)C45)C23
InChI	InChI=1/C18H27N/c19-7-11-4-10-5-12(11)18-14-6-13(17(10)18)15-8-1-2-9(3-8)16(14)15/h8-18H,1-7,19H2

InChI Key

RIZITHXTPOYYMA-UHFFFAOYSA-N

Smiles

NCC1CC2CC1C3C4CC(C5C6CCC(C6)C45)C23

InChI

InChI=1/C18H27N/c19-7-11-4-10-5-12(11)18-14-6-13(17(10)18)15-8-1-2-9(3-8)16(14)15/h8-18H,1-7,19H2

Property Name	Value
Molecular Formula	C18H27N
Molecular Weight	257.21
AlogP	3.15
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H27N

Molecular Weight

257.21

AlogP

3.15

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	52794-34-0
NORMAN SUSDAT
PubChem	103691

Resources

Reference

CAS NUMBER

52794-34-0

NORMAN SUSDAT

PubChem

103691

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

TETRADECAHYDRO-1,4:5,8:9,10-TRIMETHYLANTHRACENE-2-METHYLAMINE

Structure

Physicochemical Descriptors

Cross References