EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881013


InChI Key	ULSWUGAAPQZIFJ-OWOJBTEDSA-N
Smiles	OC(=O)C=CC(=O)OCCC(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/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)/b2-1+

InChI Key

ULSWUGAAPQZIFJ-OWOJBTEDSA-N

Smiles

OC(=O)C=CC(=O)OCCC(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/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)/b2-1+

Property Name	Value
Molecular Formula	C14H7F17O4
Molecular Weight	562.01
AlogP	5.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	63.6
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C14H7F17O4

Molecular Weight

562.01

AlogP

5.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

63.6

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	86130-60-1
NORMAN SUSDAT
PubChem	56843016
ChemSpider	21165277.0

Resources

Reference

CAS NUMBER

86130-60-1

NORMAN SUSDAT

PubChem

56843016

ChemSpider

21165277.0

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)ETHYL HYDROGEN FUMARATE

Structure

Physicochemical Descriptors

Cross References