EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3070707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3070707


InChI Key	SHDCCUHYEVELSX-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(cc1C(=O)OCC)C(c1cc(C(=O)OCC)c(cc1)C(=O)OCC)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C27H26F6O8/c1-5-38-21(34)17-11-9-15(13-19(17)23(36)40-7-3)25(26(28,29)30,27(31,32)33)16-10-12-18(22(35)39-6-2)20(14-16)24(37)41-8-4/h9-14H,5-8H2,1-4H3

InChI Key

SHDCCUHYEVELSX-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(cc1C(=O)OCC)C(c1cc(C(=O)OCC)c(cc1)C(=O)OCC)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C27H26F6O8/c1-5-38-21(34)17-11-9-15(13-19(17)23(36)40-7-3)25(26(28,29)30,27(31,32)33)16-10-12-18(22(35)39-6-2)20(14-16)24(37)41-8-4/h9-14H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C27H26F6O8
Molecular Weight	592.15
AlogP	5.8
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	105.2
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H26F6O8

Molecular Weight

592.15

AlogP

5.8

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

105.2

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	67846-42-8
NORMAN SUSDAT
PubChem	105801
ChemSpider	95352.0

Resources

Reference

CAS NUMBER

67846-42-8

NORMAN SUSDAT

PubChem

105801

ChemSpider

95352.0

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

TETRAETHYL 4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BISPHTHALATE

Structure

Physicochemical Descriptors

Cross References