EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RNS9FWM8WG
EPA CompTox	DTXSID00175368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RNS9FWM8WG

EPA CompTox

DTXSID00175368


InChI Key	JXOIMJFRROBTTE-UHFFFAOYSA-N
Smiles	O=C(NC=1C(F)=C(F)C(F)=C(F)C1F)NC=2C(F)=C(F)C(F)=C(F)C2F
InChI	InChI=1/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)

InChI Key

JXOIMJFRROBTTE-UHFFFAOYSA-N

Smiles

O=C(NC=1C(F)=C(F)C(F)=C(F)C1F)NC=2C(F)=C(F)C(F)=C(F)C2F

InChI

InChI=1/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)

Property Name	Value
Molecular Formula	C13H2F10N2O
Molecular Weight	392.0
AlogP	4.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.62
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C13H2F10N2O

Molecular Weight

392.0

AlogP

4.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.62

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	21132-30-9
NORMAN SUSDAT
FDA SRS	RNS9FWM8WG
PubChem	88795

Resources

Reference

CAS NUMBER

21132-30-9

NORMAN SUSDAT

FDA SRS

RNS9FWM8WG

PubChem

88795

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-BIS(PENTAFLUOROPHENYL)UREA

Structure

Physicochemical Descriptors

Cross References