1(2H)-Phthalazinone (CED0020245)

Record Information

Version

1.0

Creation Date

2016-05-22 03:59:38 UTC

Update Date

2026-08-24 22:58:53 UTC

SynCED ID

CED0020245

Secondary Accession Numbers

CHEM017180

Identification

Common Name

1(2H)-Phthalazinone

Class

Small Molecule

Description

1(2H)-Phthalazinone is an organic compound with the chemical formula C8H6N2O and an average molecular weight of 146.15 g/mol. 1(2H)-Phthalazinone belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. This substance has been identified in or released from five recorded sources. These sources include building and construction materials, specifically ladders, as well as electrical and electronic equipment. Within the latter category, it is associated with radio transmission systems, hybrid capacitors, electrodes, and conductors or conductive bodies characterized by the conductive materials.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1(2H)-Phthalazinone	ChEBI
Phthalazin-1-one	ChEBI
Phthalazinone	ChEBI
Phthalazone	ChEBI
1-Hydroxyphthalazine	MeSH

Chemical Formula

C₈H₆N₂O

Average Molecular Mass

146.149 g/mol

Monoisotopic Mass

146.048 g/mol

CAS Registry Number

119-39-1

IUPAC Name

phthalazin-1-ol

Traditional Name

phthalazinol

SMILES

OC1=NN=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

InChI Key

IJAPPYDYQCXOEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Pyridazinone
Benzenoid
Pyridazine
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phthalazines (CHEBI:34023 )

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	3.96 g/L	ALOGPS
logP	0.67	ALOGPS
logP	1.06	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	2.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.01 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.51 m³·mol⁻¹	ChemAxon
Polarizability	14.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-0900000000-abba41b0ee8042a7bdf9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-c85f6a6780f29bd5f7e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-268b70115b71a64eea03	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-896260aa3e94ec843ca4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-038676473e90abe37c97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-2900000000-4e39f3d8c15897933bb6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
924.0 Log mg/kg [520:1600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000498	Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.	Building & Construction	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01087	Implant	Healthcare, pharmaceuticals & veterinary products	PMC10313727

Pathways

0 pathwaysPathway Source: PathBank

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	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.389 Statistical Significance 3.00e-04 Supporting Reference Compounds 50 E-value 2.33548
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.389 Statistical Significance 3.90e-04 Supporting Reference Compounds 112 E-value 3.03612
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.389 Statistical Significance 0.0036 Supporting Reference Compounds 118 E-value 28.1036
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.389 Statistical Significance 0.0049 Supporting Reference Compounds 125 E-value 38.3018
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.389 Statistical Significance 6.30e-04 Supporting Reference Compounds 93 E-value 4.9045
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.389 Statistical Significance 0.0041 Supporting Reference Compounds 296 E-value 32.3074
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.389 Statistical Significance 9.50e-04 Supporting Reference Compounds 104 E-value 7.39568
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.393 Statistical Significance 0.0709 Supporting Reference Compounds 793 E-value 551.717
Click to view 3D structure	Myeloperoxidase	P05164	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.516 Statistical Significance 0.0056 Supporting Reference Compounds 43 E-value 43.5177
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.5 Statistical Significance 0.0403 Supporting Reference Compounds 206 E-value 313.577
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.353 Statistical Significance 0.0186 Supporting Reference Compounds 146 E-value 144.955
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.393 Statistical Significance 0.0105 Supporting Reference Compounds 78 E-value 81.586
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.346 Statistical Significance 0.007 Supporting Reference Compounds 108 E-value 54.1831
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.516 Statistical Significance 0.0028 Supporting Reference Compounds 47 E-value 22.187
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.5 Statistical Significance 0.0502 Supporting Reference Compounds 201 E-value 390.492
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0122 Supporting Reference Compounds 90 E-value 94.9761
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0143 Supporting Reference Compounds 94 E-value 111.558
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.333 Statistical Significance 0.042 Supporting Reference Compounds 215 E-value 327.278
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.348 Statistical Significance 0.0414 Supporting Reference Compounds 114 E-value 322.685
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.308 Statistical Significance 0.0226 Supporting Reference Compounds 88 E-value 175.628
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.308 Statistical Significance 0.0179 Supporting Reference Compounds 77 E-value 139.506
Click to view 3D structure	Beta-glucuronidase	P08236	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.286 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 12 E-value 28.2593
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.28 Low confidence Statistical Significance 0.1524 Supporting Reference Compounds 472 E-value 1186.27
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.277 Low confidence Statistical Significance 0.4034 Supporting Reference Compounds 1301 E-value 3140.83