EcoDrugPlus


Synonyms	.beta.-aminoethylglyoxaline Ergamine Ergotidine Histamine NSC-33792
Status
Molecule Category	Free-form
UNII	820484N8I3
EPA CompTox	DTXSID4023125

Synonyms

.beta.-aminoethylglyoxaline

Ergamine

Ergotidine

Histamine

NSC-33792

Status

Molecule Category

Free-form

UNII

820484N8I3

EPA CompTox

DTXSID4023125


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


InChI Key	NTYJJOPFIAHURM-UHFFFAOYSA-N
Smiles	NCCc1c[nH]cn1
InChI	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

InChI Key

NTYJJOPFIAHURM-UHFFFAOYSA-N

Smiles

NCCc1c[nH]cn1

InChI

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Property Name	Value
Molecular Formula	C5H9N3
Molecular Weight	111.15
AlogP	-0.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	54.7
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H9N3

Molecular Weight

111.15

AlogP

-0.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

54.7

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

8.0

Resources	Reference
ChEBI	18295
ChEMBL	CHEMBL90
DrugBank	DB05381
DrugCentral	1375
FDA SRS	820484N8I3
Human Metabolome Database	HMDB0000870
Guide to Pharmacology	1247
KEGG	C00388
PDB	HSM
PubChem	774
SureChEMBL	SCHEMBL2279
ZINC	ZINC000000388081

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0000870

Guide to Pharmacology

KEGG

PDB

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).

HISTAMINE

Structure

Physicochemical Descriptors

Cross References