EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	418WF120PG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

418WF120PG


InChI Key	KENFVQBKAYNBKN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
InChI	InChI=1S/C48H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49,51-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3

InChI Key

KENFVQBKAYNBKN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC

InChI

InChI=1S/C48H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49,51-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3

Property Name	Value
Molecular Formula	C48H99O4P1
Molecular Weight	770.73
AlogP	18.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	48.0
Polar Surface Area	44.76
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C48H99O4P1

Molecular Weight

770.73

AlogP

18.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

48.0

Polar Surface Area

44.76

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	56827-95-3
NORMAN SUSDAT
FDA SRS	418WF120PG

Resources

Reference

CAS NUMBER

56827-95-3

NORMAN SUSDAT

FDA SRS

418WF120PG

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

TRICETYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References