EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1LPA180903
EPA CompTox	DTXSID2052150

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1LPA180903

EPA CompTox

DTXSID2052150


InChI Key	JTNKWPDPEXRFOV-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)Oc1ccccc1
InChI	InChI=1S/C26H47O4P/c1-24(2)18-12-7-5-9-16-22-28-31(27,30-26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

InChI Key

JTNKWPDPEXRFOV-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)Oc1ccccc1

InChI

InChI=1S/C26H47O4P/c1-24(2)18-12-7-5-9-16-22-28-31(27,30-26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

Property Name	Value
Molecular Formula	C26H47O4P1
Molecular Weight	454.32
AlogP	9.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	44.76
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H47O4P1

Molecular Weight

454.32

AlogP

9.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

44.76

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	51363-64-5
NORMAN SUSDAT
FDA SRS	1LPA180903
PubChem	39995
ChemSpider	36562.0

Resources

Reference

CAS NUMBER

51363-64-5

NORMAN SUSDAT

FDA SRS

1LPA180903

PubChem

39995

ChemSpider

36562.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIISODECYL PHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References