EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70881141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70881141


InChI Key	ZAAFLQNFGSTNRW-UHFFFAOYSA-N
Smiles	OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C11H8F17O5P/c12-4(13,1-3(29)2-33-34(30,31)32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,1-2H2,(H2,30,31,32)

InChI Key

ZAAFLQNFGSTNRW-UHFFFAOYSA-N

Smiles

OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C11H8F17O5P/c12-4(13,1-3(29)2-33-34(30,31)32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,1-2H2,(H2,30,31,32)

Property Name	Value
Molecular Formula	C11H8F17O5P1
Molecular Weight	573.98
AlogP	4.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	86.99
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C11H8F17O5P1

Molecular Weight

573.98

AlogP

4.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

86.99

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	94158-69-7
NORMAN SUSDAT
PubChem	3034685
ChemSpider	2299108.0

Resources

Reference

CAS NUMBER

94158-69-7

NORMAN SUSDAT

PubChem

3034685

ChemSpider

2299108.0

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

(PERFLUOROOCTYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References