EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70888498

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70888498


InChI Key	MEMADLITSPCZKR-UHFFFAOYSA-M
Smiles	OC1=CC=C(C=C1)C(C1=CC=C([O-])C=C1)(C(F)(F)F)C(F)(F)F.C(C1=CC=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C25H22P.C15H10F6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-20H,21H2;1-8,22-23H/q+1;/p-1

InChI Key

MEMADLITSPCZKR-UHFFFAOYSA-M

Smiles

OC1=CC=C(C=C1)C(C1=CC=C([O-])C=C1)(C(F)(F)F)C(F)(F)F.C(C1=CC=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C25H22P.C15H10F6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-20H,21H2;1-8,22-23H/q+1;/p-1

Property Name	Value
Molecular Formula	C40H31F6O2P
Molecular Weight	688.2
AlogP	9.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	43.29
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C40H31F6O2P

Molecular Weight

688.2

AlogP

9.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

43.29

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	75768-65-9
NORMAN SUSDAT
PubChem	44148777

Resources

Reference

CAS NUMBER

75768-65-9

NORMAN SUSDAT

PubChem

44148777

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

PHENOL, 4,4'-(2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE)BIS-

Structure

Physicochemical Descriptors

Cross References