12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro- (CED0173991)

Record Information

Version

1.0

Creation Date

2016-05-19 03:29:39 UTC

Update Date

2026-08-20 01:44:21 UTC

Accession Number

CHEM010888

Identification

Common Name

12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro-

Class

Small Molecule

Description

12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro- is an organic compound with the formula C18H6Cl4N2O and an average molecular weight of 408.06 g/mol. 12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro- belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. This compound is used as an industrial pigment. It has been recorded in two sources: drinking water and water supply, as well as food contact materials used in food, food processing, and cookware. Recorded exposure routes for this substance include inhalation, oral ingestion, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₆Cl₄N₂O

Average Molecular Mass

408.060 g/mol

Monoisotopic Mass

405.923 g/mol

CAS Registry Number

20749-68-2

IUPAC Name

5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one

Traditional Name

5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one

SMILES

ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)N1C2=NC2=CC=CC3=C2C1=CC=C3

InChI Identifier

InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H

InChI Key

UBZVRROHBDDCQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perimidines. These are organic compounds containing a benzene ring fused to a quinazoline ring system. They are analogues of phenalenes where two carbon atoms in exactly one ring are replaced by nitrogen atoms to form a pyrimidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Perimidines

Alternative Parents

Substituents

Perimidine
Isoindolone
Naphthalene
Isoindole or derivatives
Aryl chloride
Aryl halide
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous halide
Lactam
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.0002 g/L	ALOGPS
logP	5.6	ALOGPS
logP	6.07	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.35 m³·mol⁻¹	ChemAxon
Polarizability	38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-d031a81cf00213a3768d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-0a2ee2655d848d0b385c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-1005900000-89689cac76365212b222	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-db41b514da9570c4f175	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-db41b514da9570c4f175	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-db41b514da9570c4f175	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
1480.0	Log mg/kg	[830:2600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
494	Food contact materials	Food, food processing & cookware	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	Na(+)/H(+) antiporter NhaA	P13738	Escherichia coli K-12	Predicted (SEA)	0.311397
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	3.42537
Click to view 3D structure	Beta-lactamase	Q5J463	Salmonella choleraesuis (strain SC-B67)	Predicted (SEA)	10.8989
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	447.477
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	473.557
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	5718.57
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	6115.6
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	4056.18
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	5643.21
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	5235.05
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	6048.42
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	5546.76
Click to view 3D structure	Oxysterols receptor LXR-beta	Q60644	Mus musculus	Predicted (SEA)	2.10193
Click to view 3D structure	Bromodomain-containing protein 1	O95696	Humans	Predicted (SEA)	675.965
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	4744.75
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	5175.18
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	5130.34
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	5229.68
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	491.618
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	922.046
Click to view 3D structure	RNA-binding protein pos-1	G5EF15	Caenorhabditis elegans	Predicted (SEA)	488.27
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	6272.86
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	4792.01
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	4522.57
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	5690.93