EcoDrugPlus


Synonyms	Betanidine Bethanidine
Status
Molecule Category	UNKNOWN
UNII	W8S3YM7AUU
EPA CompTox	DTXSID7022677

Synonyms

Betanidine

Bethanidine

Status

Molecule Category

UNKNOWN

UNII

W8S3YM7AUU

EPA CompTox

DTXSID7022677


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


InChI Key	NIVZHWNOUVJHKV-UHFFFAOYSA-N
Smiles	C/N=C(\NC)NCc1ccccc1
InChI	InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

InChI Key

NIVZHWNOUVJHKV-UHFFFAOYSA-N

Smiles

C/N=C(\NC)NCc1ccccc1

InChI

InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

Property Name	Value
Molecular Formula	C10H15N3
Molecular Weight	177.25
AlogP	0.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	36.42
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H15N3

Molecular Weight

177.25

AlogP

0.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

36.42

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
ChEBI	37937
ChEMBL	CHEMBL1201260
DrugBank	DB00217
DrugCentral	359
FDA SRS	W8S3YM7AUU
Human Metabolome Database	HMDB0014362
Guide to Pharmacology	7618
PubChem	2368
SureChEMBL	SCHEMBL34432
ZINC	ZINC000002041046

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0014362

Guide to Pharmacology

PubChem

SureChEMBL

ZINC


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).

BETHANIDINE

Structure

Physicochemical Descriptors

Cross References