EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	K2A047674O
EPA CompTox	DTXSID10971772

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

K2A047674O

EPA CompTox

DTXSID10971772


InChI Key	NHTZWXHFTDRAEO-UHFFFAOYSA-M
Smiles	[Br-].O=C(OC1CC[N+](C)(C)CC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3
InChI	InChI=1/C21H26NO3.BrH/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19,24H,13-16H2,1-2H3;1H/q+1;/p-1

InChI Key

NHTZWXHFTDRAEO-UHFFFAOYSA-M

Smiles

[Br-].O=C(OC1CC[N+](C)(C)CC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3

InChI

InChI=1/C21H26NO3.BrH/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19,24H,13-16H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C21H26NO3
Molecular Weight	419.11
AlogP	-0.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H26NO3

Molecular Weight

419.11

AlogP

-0.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	5634-41-3
NORMAN SUSDAT
FDA SRS	K2A047674O
PubChem	68639

Resources

Reference

CAS NUMBER

5634-41-3

NORMAN SUSDAT

FDA SRS

K2A047674O

PubChem

68639

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...

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Last update: Monday, 3 November 2025

PARAPENZOLATE BROMIDE

Structure

Physicochemical Descriptors

Cross References