EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80224505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80224505


InChI Key	WBZZEDPMJDXDFA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2Cc2cc(C)cc(C3CCCCC3)c2O1)C1CCCCC1
InChI	InChI=1S/C45H71O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-46-49-47-44-40(31-36(2)33-42(44)38-26-21-19-22-27-38)35-41-32-37(3)34-43(45(41)48-49)39-28-23-20-24-29-39/h31-34,38-39H,4-30,35H2,1-3H3

InChI Key

WBZZEDPMJDXDFA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2Cc2cc(C)cc(C3CCCCC3)c2O1)C1CCCCC1

InChI

InChI=1S/C45H71O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-46-49-47-44-40(31-36(2)33-42(44)38-26-21-19-22-27-38)35-41-32-37(3)34-43(45(41)48-49)39-28-23-20-24-29-39/h31-34,38-39H,4-30,35H2,1-3H3

Property Name	Value
Molecular Formula	C45H71O3P1
Molecular Weight	690.51
AlogP	15.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	27.69
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C45H71O3P1

Molecular Weight

690.51

AlogP

15.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

27.69

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	73912-20-6
NORMAN SUSDAT
PubChem	44148370
ChemSpider	21162973.0

Resources

Reference

CAS NUMBER

73912-20-6

NORMAN SUSDAT

PubChem

44148370

ChemSpider

21162973.0

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, 23^rd March 2026

4,8-DICYCLOHEXYL-2,10-DIMETHYL-6-(OCTADECYLOXY)-12H-DIBENZO(D,G)(1,3,2)DIOXAPHOSPHOCIN

Structure

Physicochemical Descriptors

Cross References