EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B45CF873F8
EPA CompTox	DTXSID30867820

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B45CF873F8

EPA CompTox

DTXSID30867820


InChI Key	JXPCRJDMUSNASY-UHFFFAOYSA-N
Smiles	CCCCCCCCN=CN1CCC(CC1)C(c2ccccc2)c3ccccc3
InChI	InChI=1S/C27H38N2/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3

InChI Key

JXPCRJDMUSNASY-UHFFFAOYSA-N

Smiles

CCCCCCCCN=CN1CCC(CC1)C(c2ccccc2)c3ccccc3

InChI

InChI=1S/C27H38N2/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3

Property Name	Value
Molecular Formula	C27H38N2
Molecular Weight	390.3
AlogP	6.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	15.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H38N2

Molecular Weight

390.3

AlogP

6.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

15.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69365-65-7
NORMAN SUSDAT
FDA SRS	B45CF873F8

Resources

Reference

CAS NUMBER

69365-65-7

NORMAN SUSDAT

FDA SRS

B45CF873F8

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

FENOCTIMINE

Structure

Physicochemical Descriptors

Cross References