EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	569INV7SP8
EPA CompTox	DTXSID8059425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

569INV7SP8

EPA CompTox

DTXSID8059425


InChI Key	HKUFIYBZNQSHQS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3

InChI Key

HKUFIYBZNQSHQS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3

Property Name	Value
Molecular Formula	C36H75N1
Molecular Weight	521.59
AlogP	13.1
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	12.03
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C36H75N1

Molecular Weight

521.59

AlogP

13.1

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

12.03

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	112-99-2
NORMAN SUSDAT
FDA SRS	569INV7SP8
PubChem	66989
ChemSpider	60347.0

Resources

Reference

CAS NUMBER

112-99-2

NORMAN SUSDAT

FDA SRS

569INV7SP8

PubChem

66989

ChemSpider

60347.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-OCTADECANAMINE, N-OCTADECYL-

Structure

Physicochemical Descriptors

Cross References