EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1065508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1065508


InChI Key	MYCSIFBJZVHBGE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C43H87N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3,(H,44,47)(H,45,48)

InChI Key

MYCSIFBJZVHBGE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C43H87N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3,(H,44,47)(H,45,48)

Property Name	Value
Molecular Formula	C43H87N3O2
Molecular Weight	677.68
AlogP	14.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	40.0
Polar Surface Area	68.42
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C43H87N3O2

Molecular Weight

677.68

AlogP

14.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

40.0

Polar Surface Area

68.42

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	13483-58-4
NORMAN SUSDAT
PubChem	83524
ChemSpider	75358.0

Resources

Reference

CAS NUMBER

13483-58-4

NORMAN SUSDAT

PubChem

83524

ChemSpider

75358.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OCTADECANAMIDE, N,N'-[(METHYLIMINO)DI-3,1-PROPANEDIYL]BIS-

Structure

Physicochemical Descriptors

Cross References