MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON (CED0182487)

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:55 UTC

Update Date

2026-08-21 18:16:38 UTC

Accession Number

CHEM006810

Identification

Common Name

MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON

Class

Small Molecule

Description

MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON is an organic compound with the chemical formula C21H20N3 and an average molecular weight of 314.40 g/mol. MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON belongs to the phenylquinolines, a subclass of quinolines and derivatives within the organic compounds. This substance is found in or released from 16 recorded sources across various sectors. Within the category of electrical and electronic equipment, it is associated with amplifiers, antennas, electrodes, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among four other sources. In the realm of food, food processing, and cookware, it is linked to the preparation of malt, fermentation processes for beer, food preservation, and the preparation of wine or sparkling wine. Additionally, it is recorded in household cleaning and consumer products, specifically in relation to soap detergents, cigar cigarettes, and tobacco smoke filters.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethidium cation	ChEBI
Homidium	ChEBI
Homidium bromide	MeSH
Novidium	MeSH
Bromide, ethidium	MeSH
Bromide, homidium	MeSH
Ethidium bromide	MeSH

Chemical Formula

C₂₁H₂₀N₃

Average Molecular Mass

314.404 g/mol

Monoisotopic Mass

314.166 g/mol

CAS Registry Number

977017-76-7

IUPAC Name

5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-aminium

Traditional Name

5-ethyl-3-imino-6-phenylphenanthridin-8-aminium

SMILES

CCN1C2=CC(=N)C=CC2=C2C=CC([NH3+])=CC2=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

InChI Key

QTANTQQOYSUMLC-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Benzoquinoline
Phenanthridine
2-phenylpyridine
Aminoquinoline
Isoquinoline
Monocyclic benzene moiety
Benzenoid
Pyridinium
Pyridine
Heteroaromatic compound
Azacycle
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenanthridines (CHEBI:42478 )
a small molecule (CPD0-1938 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	0.83	ALOGPS
logP	1.86	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.36 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-bcd9cd301709fbf063bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-f8209e380cb00d5fe56b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05q0-8179000000-671ef04ac1b1cb8b86d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-c557b6f8cf70738eeab3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-e8e3f0ef4d8f979c8637	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0i00-1039000000-ba127160dbfacd01b399	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
252.0	Log mg/kg	[140:450]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	835.711
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	6000.23
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	6512.09
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	781.606
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	2161.41
Click to view 3D structure	Vascular endothelial growth factor receptor 1	P17948	Humans	Predicted (SEA)	5822.58
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	5957.1
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	5764.73
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	5913.89
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	6112.88
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	4637.01
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	6346.74
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	6370.56
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7246.05
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7195.84
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	6361.76
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	6487.41
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	6085.24
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	6458.29
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	697.763
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	4519.07
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	5485.57
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	227.631
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	699.631
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	5775.63