EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10880991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10880991


InChI Key	HFBWKQAPVODCQP-VQHVLOKHSA-N
Smiles	CCCCCC(C(C(C(OC(C(OC(C(OC(C(OC(C(C(C(C(/C(=C(/C(=C(F)F)F)F)/F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI	InChI=1S/C24H12F34O4/c1-2-3-4-5-6(25)11(31,32)14(37,38)17(43,44)59-19(47,48)21(51,52)61-23(55,56)24(57,58)62-22(53,54)20(49,50)60-18(45,46)16(41,42)15(39,40)13(35,36)12(33,34)9(28)7(26)8(27)10(29)30/h6H,2-5H2,1H3/b9-7+

InChI Key

HFBWKQAPVODCQP-VQHVLOKHSA-N

Smiles

CCCCCC(C(C(C(OC(C(OC(C(OC(C(OC(C(C(C(C(/C(=C(/C(=C(F)F)F)F)/F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C24H12F34O4/c1-2-3-4-5-6(25)11(31,32)14(37,38)17(43,44)59-19(47,48)21(51,52)61-23(55,56)24(57,58)62-22(53,54)20(49,50)60-18(45,46)16(41,42)15(39,40)13(35,36)12(33,34)9(28)7(26)8(27)10(29)30/h6H,2-5H2,1H3/b9-7+

Property Name	Value
Molecular Formula	C24H12F34O4
Molecular Weight	1010.02
AlogP	13.75
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	36.92
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C24H12F34O4

Molecular Weight

1010.02

AlogP

13.75

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

36.92

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	84029-54-9
NORMAN SUSDAT
PubChem	44152587
ChemSpider	21163912.0

Resources

Reference

CAS NUMBER

84029-54-9

NORMAN SUSDAT

PubChem

44152587

ChemSpider

21163912.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRATRIACONTAFLUORO-10,13,16,19-TETRAOXAOCTACOSADIENE

Structure

Physicochemical Descriptors

Cross References