EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	YPO0NTK49O
EPA CompTox	DTXSID70222772

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

YPO0NTK49O

EPA CompTox

DTXSID70222772


InChI Key	RQBJOWKBGCDPOS-RVXRQPKJSA-N
Smiles	CC(O)=O.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
InChI	InChI=1S/C19H20FNO3.C2H4O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-2(3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,3,4)/t14-,17-;/m0./s1

InChI Key

RQBJOWKBGCDPOS-RVXRQPKJSA-N

Smiles

CC(O)=O.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1

InChI

InChI=1S/C19H20FNO3.C2H4O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-2(3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,3,4)/t14-,17-;/m0./s1

Property Name	Value
Molecular Formula	C21H24FNO5
Molecular Weight	389.16
AlogP	3.42
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	77.02
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H24FNO5

Molecular Weight

389.16

AlogP

3.42

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

77.02

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	72471-80-8
NORMAN SUSDAT
FDA SRS	YPO0NTK49O

Resources

Reference

CAS NUMBER

72471-80-8

NORMAN SUSDAT

FDA SRS

YPO0NTK49O

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

PAROXETINE ACETATE

Structure

Physicochemical Descriptors

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