EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072778


InChI Key	PFUFEQATNPTGNA-UHFFFAOYSA-N
Smiles	Cc1cc(C2CCCCC2)c2OP(O)Oc3c(cc(C)cc3Cc2c1)C1CCCCC1
InChI	InChI=1S/C27H35O3P/c1-18-13-22-17-23-14-19(2)16-25(21-11-7-4-8-12-21)27(23)30-31(28)29-26(22)24(15-18)20-9-5-3-6-10-20/h13-16,20-21,28H,3-12,17H2,1-2H3

InChI Key

PFUFEQATNPTGNA-UHFFFAOYSA-N

Smiles

Cc1cc(C2CCCCC2)c2OP(O)Oc3c(cc(C)cc3Cc2c1)C1CCCCC1

InChI

InChI=1S/C27H35O3P/c1-18-13-22-17-23-14-19(2)16-25(21-11-7-4-8-12-21)27(23)30-31(28)29-26(22)24(15-18)20-9-5-3-6-10-20/h13-16,20-21,28H,3-12,17H2,1-2H3

Property Name	Value
Molecular Formula	C27H35O3P1
Molecular Weight	438.23
AlogP	7.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.69
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H35O3P1

Molecular Weight

438.23

AlogP

7.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.69

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	73912-21-7
NORMAN SUSDAT
PubChem	166434
ChemSpider	145681.0

Resources

Reference

CAS NUMBER

73912-21-7

NORMAN SUSDAT

PubChem

166434

ChemSpider

145681.0

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...

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Last update: Monday, 3 November 2025

12H-DIBENZO[D,G][1,3,2]DIOXAPHOSPHOCIN, 4,8-DICYCLOHEXYL-6-HYDROXY-2,10-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References