EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60584836

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60584836


InChI Key	ZJELYAAWYLRRJI-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC2=C(C=C1)C1=C(C=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C2COC(Cl)=O
InChI	InChI=1S/C31H17ClF26O2/c32-19(59)60-11-18-16-9-12(5-7-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)55)1-3-14(16)15-4-2-13(10-17(15)18)6-8-21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)31(56,57)58/h1-4,9-10,18H,5-8,11H2

InChI Key

ZJELYAAWYLRRJI-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC2=C(C=C1)C1=C(C=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C2COC(Cl)=O

InChI

InChI=1S/C31H17ClF26O2/c32-19(59)60-11-18-16-9-12(5-7-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)55)1-3-14(16)15-4-2-13(10-17(15)18)6-8-21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)31(56,57)58/h1-4,9-10,18H,5-8,11H2

Property Name	Value
Molecular Formula	C31H17Cl1F26O2
Molecular Weight	950.05
AlogP	13.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C31H17Cl1F26O2

Molecular Weight

950.05

AlogP

13.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	932710-57-1
NORMAN SUSDAT
PubChem	16218245
ChemSpider	17345681.0

Resources

Reference

CAS NUMBER

932710-57-1

NORMAN SUSDAT

PubChem

16218245

ChemSpider

17345681.0

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

[2,7-BIS((PERFLUOROHEXYL)ETHYL)-9H-FLUOREN-9-YL]METHYL CARBONOCHLORIDATE

Structure

Physicochemical Descriptors

Cross References