EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FLAJFZXTYPQIBY-UHFFFAOYSA-N
Smiles	OP(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
InChI	InChI=1/C36H71O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3

InChI Key

FLAJFZXTYPQIBY-UHFFFAOYSA-N

Smiles

OP(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC

InChI

InChI=1/C36H71O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3

Property Name	Value
Molecular Formula	C36H71O3P
Molecular Weight	582.51
AlogP	13.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	38.69
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H71O3P

Molecular Weight

582.51

AlogP

13.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

38.69

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	25088-57-7
NORMAN SUSDAT
PubChem	32788

Resources

Reference

CAS NUMBER

25088-57-7

NORMAN SUSDAT

PubChem

32788

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

(Z,Z)-DI-9-OCTADECENYL PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References