EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50889140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50889140


InChI Key	HFIWGHMGTAOCRO-UHFFFAOYSA-N
Smiles	C(CC(C(=O)OCCCCOC=C)C(=O)OCCCCOC=C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	InChI=1S/C23H27F13O6/c1-3-39-11-5-7-13-41-16(37)15(17(38)42-14-8-6-12-40-4-2)9-10-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-4,15H,1-2,5-14H2

InChI Key

HFIWGHMGTAOCRO-UHFFFAOYSA-N

Smiles

C(CC(C(=O)OCCCCOC=C)C(=O)OCCCCOC=C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C23H27F13O6/c1-3-39-11-5-7-13-41-16(37)15(17(38)42-14-8-6-12-40-4-2)9-10-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-4,15H,1-2,5-14H2

Property Name	Value
Molecular Formula	C23H27F13O6
Molecular Weight	646.16
AlogP	7.09
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	71.06
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C23H27F13O6

Molecular Weight

646.16

AlogP

7.09

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

71.06

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	226409-30-9
NORMAN SUSDAT
PubChem	10985120
ChemSpider	9160320.0

Resources

Reference

CAS NUMBER

226409-30-9

NORMAN SUSDAT

PubChem

10985120

ChemSpider

9160320.0

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

1,3-BIS[4-(ETHENYLOXY)BUTYL] 2-(PERFLUOROHEXYL)ETHYLPROPANEDIOATE

Structure

Physicochemical Descriptors

Cross References