EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90883006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90883006


InChI Key	KVXVLCBFSKMBAR-UHFFFAOYSA-N
Smiles	CCCC(F)(F)C(F)(F)C(F)(F)CCCOC(CCl)COC(=O)c1cc(C(O)=O)c(cc1C(=O)OCC(O)CCl)C(=O)OCC(O)CCl
InChI	InChI=1S/C28H33Cl3F6O11/c1-2-4-26(32,33)28(36,37)27(34,35)5-3-6-45-17(11-31)14-48-25(44)20-7-18(22(40)41)19(23(42)46-12-15(38)9-29)8-21(20)24(43)47-13-16(39)10-30/h7-8,15-17,38-39H,2-6,9-14H2,1H3,(H,40,41)

InChI Key

KVXVLCBFSKMBAR-UHFFFAOYSA-N

Smiles

CCCC(F)(F)C(F)(F)C(F)(F)CCCOC(CCl)COC(=O)c1cc(C(O)=O)c(cc1C(=O)OCC(O)CCl)C(=O)OCC(O)CCl

InChI

InChI=1S/C28H33Cl3F6O11/c1-2-4-26(32,33)28(36,37)27(34,35)5-3-6-45-17(11-31)14-48-25(44)20-7-18(22(40)41)19(23(42)46-12-15(38)9-29)8-21(20)24(43)47-13-16(39)10-30/h7-8,15-17,38-39H,2-6,9-14H2,1H3,(H,40,41)

Property Name	Value
Molecular Formula	C28H33Cl3F6O11
Molecular Weight	764.1
AlogP	5.16
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	22.0
Polar Surface Area	165.89
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C28H33Cl3F6O11

Molecular Weight

764.1

AlogP

5.16

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

22.0

Polar Surface Area

165.89

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	68954-01-8
NORMAN SUSDAT
PubChem	111466
ChemSpider	100019.0

Resources

Reference

CAS NUMBER

68954-01-8

NORMAN SUSDAT

PubChem

111466

ChemSpider

100019.0

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

1,2,4,5-BENZENETETRACARBOXYLIC ACID, MIXED 3-CHLORO-2-HYDROXYPROPYL AND .GAMMA.-.OMEGA.-PERFLUORO-C8-10-ALKYL ESTERS

Structure

Physicochemical Descriptors

Cross References