EcoDrugPlus


Synonyms	Broncocor CP-24,314-1 CP-24314-1 Exirel NSC-355078 Pirbuterol dihydrochloride Pirbuterol hydrochloride Pyrbuterol hydrochloride
Status
Molecule Category	Salt-form
UNII	J6793T658K

Synonyms

Broncocor

CP-24,314-1

CP-24314-1

Exirel

NSC-355078

Pirbuterol dihydrochloride

Pirbuterol hydrochloride

Pyrbuterol hydrochloride

Status

Molecule Category

Salt-form

UNII

J6793T658K


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


InChI Key	XIDFCZTVVCWBGN-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl
InChI	InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H

InChI Key

XIDFCZTVVCWBGN-UHFFFAOYSA-N

Smiles

CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl

InChI

InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H

Property Name	Value
Molecular Formula	C12H22Cl2N2O3
Molecular Weight	313.23
AlogP	0.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	85.61
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H22Cl2N2O3

Molecular Weight

313.23

AlogP

0.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

85.61

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
ChEBI	32012
ChEMBL	CHEMBL3989646
FDA SRS	J6793T658K
PubChem	68658
SureChEMBL	SCHEMBL120928

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

PIRBUTEROL HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References