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


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
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

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

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

(+/-)-NORFENFLURAMINE

Structure

Physicochemical Descriptors

Cross References