EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	734MM7Y191
EPA CompTox	DTXSID4022654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

734MM7Y191

EPA CompTox

DTXSID4022654


InChI Key	GNRXCIONJWKSEA-UHFFFAOYSA-N
Smiles	CNCC12CCC(c3ccccc13)c1ccccc21
InChI	InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3

InChI Key

GNRXCIONJWKSEA-UHFFFAOYSA-N

Smiles

CNCC12CCC(c3ccccc13)c1ccccc21

InChI

InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3

Property Name	Value
Molecular Formula	C18H19N1
Molecular Weight	249.15
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H19N1

Molecular Weight

249.15

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	17243-39-9
NORMAN SUSDAT
FDA SRS	734MM7Y191
PubChem	28425
ChemSpider	26444.0

Resources

Reference

CAS NUMBER

17243-39-9

NORMAN SUSDAT

FDA SRS

734MM7Y191

PubChem

28425

ChemSpider

26444.0

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

BENZOCTAMINE

Structure

Physicochemical Descriptors

Cross References