EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90171132

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90171132


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	UTIOXNJCGBCKFQ-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C=1C=C(C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1/C8H4FN5O11/c9-8(13(21)22,14(23)24)3-25-7-5(11(17)18)1-4(10(15)16)2-6(7)12(19)20/h1-2H,3H2

InChI Key

UTIOXNJCGBCKFQ-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C=1C=C(C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1/C8H4FN5O11/c9-8(13(21)22,14(23)24)3-25-7-5(11(17)18)1-4(10(15)16)2-6(7)12(19)20/h1-2H,3H2

Property Name	Value
Molecular Formula	C8H9FN5O11
Molecular Weight	364.99
AlogP	0.97
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	224.93
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C8H9FN5O11

Molecular Weight

364.99

AlogP

0.97

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

8.0

Polar Surface Area

224.93

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	18138-93-7
NORMAN SUSDAT
PubChem	87467

Resources

Reference

CAS NUMBER

18138-93-7

NORMAN SUSDAT

PubChem

87467


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ß-FLUORO-ß,ß,2,4,6-PENTANITROPHENETOLE

Structure

Physicochemical Descriptors

Cross References