EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	396I6A0OX1
EPA CompTox	DTXSID0029345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

396I6A0OX1

EPA CompTox

DTXSID0029345


InChI Key	LYYLWJOKAQADDU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChI	InChI=1S/C48H99N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3

InChI Key

LYYLWJOKAQADDU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C48H99N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3

Property Name	Value
Molecular Formula	C48H99N1
Molecular Weight	689.78
AlogP	17.73
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	45.0
Polar Surface Area	3.24
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C48H99N1

Molecular Weight

689.78

AlogP

17.73

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

45.0

Polar Surface Area

3.24

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	28947-77-5
NORMAN SUSDAT
FDA SRS	396I6A0OX1
PubChem	120102
ChemSpider	107219.0

Resources

Reference

CAS NUMBER

28947-77-5

NORMAN SUSDAT

FDA SRS

396I6A0OX1

PubChem

120102

ChemSpider

107219.0

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-HEXADECANAMINE, N,N-DIHEXADECYL-

Structure

Physicochemical Descriptors

Cross References