EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40464965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40464965


InChI Key	JRKNOQQQWMFWME-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)OC(=O)C2=CC=CC=C12
InChI	InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2

InChI Key

JRKNOQQQWMFWME-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)OC(=O)C2=CC=CC=C12

InChI

InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2

Property Name	Value
Molecular Formula	C19H10F17N1O3
Molecular Weight	623.04
AlogP	6.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.21
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C19H10F17N1O3

Molecular Weight

623.04

AlogP

6.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.21

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	544418-04-4
NORMAN SUSDAT
PubChem	11411015
ChemSpider	9585908.0

Resources

Reference

CAS NUMBER

544418-04-4

NORMAN SUSDAT

PubChem

11411015

ChemSpider

9585908.0

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-(PERFLUOROOCTYL)PROPYL)-2H-3,1-BENZOXAZINE-2,4(1H)-DIONE

Structure

Physicochemical Descriptors

Cross References