EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Z759FN9HL
EPA CompTox	DTXSID30210296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Z759FN9HL

EPA CompTox

DTXSID30210296


InChI Key	PORMVGDBMPISFU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C45H93N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(3)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-45H2,1-3H3

InChI Key

PORMVGDBMPISFU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H93N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(3)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-45H2,1-3H3

Property Name	Value
Molecular Formula	C45H93N1
Molecular Weight	647.73
AlogP	16.56
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	42.0
Polar Surface Area	3.24
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C45H93N1

Molecular Weight

647.73

AlogP

16.56

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

42.0

Polar Surface Area

3.24

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	61372-91-6
NORMAN SUSDAT
FDA SRS	9Z759FN9HL
PubChem	3017254
ChemSpider	2285025.0

Resources

Reference

CAS NUMBER

61372-91-6

NORMAN SUSDAT

FDA SRS

9Z759FN9HL

PubChem

3017254

ChemSpider

2285025.0

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

DIBEHENYL METHYLAMINE

Structure

Physicochemical Descriptors

Cross References