EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30380044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30380044


InChI Key	OZJOKWZATUYTID-UHFFFAOYSA-N
Smiles	OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2

InChI Key

OZJOKWZATUYTID-UHFFFAOYSA-N

Smiles

OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2

Property Name	Value
Molecular Formula	C9H3F17O1
Molecular Weight	449.99
AlogP	5.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C9H3F17O1

Molecular Weight

449.99

AlogP

5.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	232267-34-4
NORMAN SUSDAT
PubChem	2776397
ChemSpider	2056715.0

Resources

Reference

CAS NUMBER

232267-34-4

NORMAN SUSDAT

PubChem

2776397

ChemSpider

2056715.0

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

1H,1H-PERFLUORO(3,5,5-TRIMETHYLHEXAN-1-OL)

Structure

Physicochemical Descriptors

Cross References