EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7072464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7072464


InChI Key	YHFPAJFUHALXOH-UHFFFAOYSA-N
Smiles	CCCC(c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C)c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C
InChI	InChI=1S/C36H56O6P2/c1-14-15-26(27-18-29(33(4,5)6)31(16-24(27)2)41-43-37-20-35(10,11)21-38-43)28-19-30(34(7,8)9)32(17-25(28)3)42-44-39-22-36(12,13)23-40-44/h16-19,26H,14-15,20-23H2,1-13H3

InChI Key

YHFPAJFUHALXOH-UHFFFAOYSA-N

Smiles

CCCC(c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C)c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C

InChI

InChI=1S/C36H56O6P2/c1-14-15-26(27-18-29(33(4,5)6)31(16-24(27)2)41-43-37-20-35(10,11)21-38-43)28-19-30(34(7,8)9)32(17-25(28)3)42-44-39-22-36(12,13)23-40-44/h16-19,26H,14-15,20-23H2,1-13H3

Property Name	Value
Molecular Formula	C36H56O6P2
Molecular Weight	646.36
AlogP	11.19
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	55.38
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H56O6P2

Molecular Weight

646.36

AlogP

11.19

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

55.38

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	72018-03-2
NORMAN SUSDAT
PubChem	172951
ChemSpider	151037.0

Resources

Reference

CAS NUMBER

72018-03-2

NORMAN SUSDAT

PubChem

172951

ChemSpider

151037.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,3,2-DIOXAPHOSPHORINANE, 2,2'-[BUTYLIDENEBIS[[2-(1,1-DIMETHYLETHYL)-5-METHYL-4,1-PHENYLENE]OXY]]BIS[5,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References