EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60746295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60746295


InChI Key	WUFGFUAXCBPGOL-UHFFFAOYSA-N
Smiles	COc1cc(c(Op2oc3ccccc3c3ccccc3o2)c(c1)C(C)(C)C)-c1cc(OC)cc(c1Op1oc2ccccc2c2ccccc2o1)C(C)(C)C
InChI	InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3

InChI Key

WUFGFUAXCBPGOL-UHFFFAOYSA-N

Smiles

COc1cc(c(Op2oc3ccccc3c3ccccc3o2)c(c1)C(C)(C)C)-c1cc(OC)cc(c1Op1oc2ccccc2c2ccccc2o1)C(C)(C)C

InChI

InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3

Property Name	Value
Molecular Formula	C46H74O8P2
Molecular Weight	786.25
AlogP	14.86
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	89.48
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C46H74O8P2

Molecular Weight

786.25

AlogP

14.86

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

89.48

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	121627-17-6
NORMAN SUSDAT
PubChem	10865829
ChemSpider	9041113.0

Resources

Reference

CAS NUMBER

121627-17-6

NORMAN SUSDAT

PubChem

10865829

ChemSpider

9041113.0

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

6-(2-TERT-BUTYL-6-{3-TERT-BUTYL-2-[(DODECAHYDRO-6H-DIBENZO[D,F][1,3,2]DIOXAPHOSPHEPIN-6-YL)OXY]-5-METHOXYCYCLOHEXYL}-4-METHOXYPHENOXY)DODECAHYDRO-6H-DIBENZO[D,F][1,3,2]DIOXAPHOSPHEPINE

Structure

Physicochemical Descriptors

Cross References