EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FFLNNRGRLMXJSR-UHFFFAOYSA-N
Smiles	Cc1cccc(C)c1OP(=O)(Oc1ccc(cc1)-c1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C
InChI	InChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3

InChI Key

FFLNNRGRLMXJSR-UHFFFAOYSA-N

Smiles

Cc1cccc(C)c1OP(=O)(Oc1ccc(cc1)-c1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C

InChI

InChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3

Property Name	Value
Molecular Formula	C44H44O8P2
Molecular Weight	762.25
AlogP	13.11
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	13.0
Polar Surface Area	89.52
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C44H44O8P2

Molecular Weight

762.25

AlogP

13.11

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

13.0

Polar Surface Area

89.52

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	147263-99-8
NORMAN SUSDAT
PubChem	59749758
ChemSpider	32821370.0

Resources

Reference

CAS NUMBER

147263-99-8

NORMAN SUSDAT

PubChem

59749758

ChemSpider

32821370.0

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

BIPHENYL-4,4'-DIYL TETRAKIS(2,6-DIMETHYLPHENYL) BISPHOSPHATE

Structure

Physicochemical Descriptors

Cross References