EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID301000749

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID301000749


InChI Key	OKLASJZQBDJAPH-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCC
InChI	InChI=1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)

InChI Key

OKLASJZQBDJAPH-UHFFFAOYSA-N

Smiles

O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCC

InChI

InChI=1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)

Property Name	Value
Molecular Formula	C27H53O8P
Molecular Weight	536.35
AlogP	7.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	119.36
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H53O8P

Molecular Weight

536.35

AlogP

7.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

119.36

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	79806-85-2
NORMAN SUSDAT
PubChem	3702282

Resources

Reference

CAS NUMBER

79806-85-2

NORMAN SUSDAT

PubChem

3702282

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-[(PHOSPHONOOXY)METHYL]ETHYLENE DILAURATE

Structure

Physicochemical Descriptors

Cross References