EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	4E72PH61HL
EPA CompTox	DTXSID60237496

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

4E72PH61HL

EPA CompTox

DTXSID60237496


InChI Key	CJOFXWAVKWHTFT-ZHZULCJRSA-N
Smiles	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
InChI	InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-

InChI Key

CJOFXWAVKWHTFT-ZHZULCJRSA-N

Smiles

COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-

Property Name	Value
Molecular Formula	C15H21F3N2O2
Molecular Weight	318.16
AlogP	3.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	56.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H21F3N2O2

Molecular Weight

318.16

AlogP

3.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

56.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	89035-92-7
NORMAN SUSDAT
FDA SRS	4E72PH61HL

Resources

Reference

CAS NUMBER

89035-92-7

NORMAN SUSDAT

FDA SRS

4E72PH61HL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

FLUVOXAMINE, (Z)-

Structure

Physicochemical Descriptors

Cross References