EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2066064

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2066064


InChI Key	CQXLVCXAWBBSDD-UHFFFAOYSA-N
Smiles	O=C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI	InChI=1S/C13HF25O2/c14-2(15,1(39)40)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)

InChI Key

CQXLVCXAWBBSDD-UHFFFAOYSA-N

Smiles

O=C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C13HF25O2/c14-2(15,1(39)40)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)

Property Name	Value
Molecular Formula	C13H1F25O2
Molecular Weight	663.96
AlogP	7.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	37.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C13H1F25O2

Molecular Weight

663.96

AlogP

7.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

37.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	16486-96-7
NORMAN SUSDAT
PubChem	85449
ChemSpider	77063.0

Resources

Reference

CAS NUMBER

16486-96-7

NORMAN SUSDAT

PubChem

85449

ChemSpider

77063.0

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

PERFLUORO-11-(TRIFLUOROMETHYL)DODECANOIC ACID

Structure

Physicochemical Descriptors

Cross References