EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN9AT284A7
EPA CompTox	DTXSID60202669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN9AT284A7

EPA CompTox

DTXSID60202669


InChI Key	AAYLOGMTTMROGA-UHFFFAOYSA-N
Smiles	O=P(C=1C=CC=CC1)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3
InChI	InChI=1/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H

InChI Key

AAYLOGMTTMROGA-UHFFFAOYSA-N

Smiles

O=P(C=1C=CC=CC1)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3

InChI

InChI=1/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H

Property Name	Value
Molecular Formula	C18H13F2OP
Molecular Weight	314.07
AlogP	3.6
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H13F2OP

Molecular Weight

314.07

AlogP

3.6

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	54300-32-2
NORMAN SUSDAT
FDA SRS	KN9AT284A7
PubChem	3532979

Resources

Reference

CAS NUMBER

54300-32-2

NORMAN SUSDAT

FDA SRS

KN9AT284A7

PubChem

3532979

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BIS(4-FLUOROPHENYL)PHENYLPHOSPHINE OXIDE

Structure

Physicochemical Descriptors

Cross References