EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	037A9J3PSW
EPA CompTox	DTXSID60904717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

037A9J3PSW

EPA CompTox

DTXSID60904717


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


InChI Key	MLBHFBKZUPLWBD-UHFFFAOYSA-N
Smiles	CC(CC1=CC(=CC=C1)C(F)(F)F)N
InChI	InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3

InChI Key

MLBHFBKZUPLWBD-UHFFFAOYSA-N

Smiles

CC(CC1=CC(=CC=C1)C(F)(F)F)N

InChI

InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3

Property Name	Value
Molecular Formula	C10H12F3N1
Molecular Weight	203.09
AlogP	2.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12F3N1

Molecular Weight

203.09

AlogP

2.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1886-26-6
NORMAN SUSDAT
FDA SRS	037A9J3PSW
PubChem	15897
ChemSpider	15108.0

Resources

Reference

CAS NUMBER

1886-26-6

NORMAN SUSDAT

FDA SRS

037A9J3PSW

PubChem

15897

ChemSpider

15108.0


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).

(+/-)-NORFENFLURAMINE

Structure

Physicochemical Descriptors

Cross References