Phenazone (CED0003993)

Record Information
Version1.0
Creation Date2016-05-22 03:29:49 UTC
Update Date2026-08-18 08:52:57 UTC
Accession NumberCHEM016385
Identification
Common NamePhenazone
ClassSmall Molecule
Description
Phenazone is an organic compound with the formula C11H12N2O and an average molecular weight of 188.23 g/mol. Phenazone belongs to the pyrazoles, a subclass of azoles within the organic compounds. It acts as an inhibitor of two recorded protein targets: Prostaglandin G/H synthase 1 (PTGS1) and Prostaglandin G/H synthase 2 (PTGS2). The compound is found in or released from 46 recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in otologicals and analgesics. It is detected in drinking water and water supply sources, including bottled water, tap water, desalinated water, and drinking water. It is also present in aquatic systems and sediments, such as seawater, freshwater, surface water, and groundwater. Additionally, it is found in wastewater, sanitation, and biosolids, including mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Phenazone is associated with household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated devices for simulated smoking, other smoking requisites, and two more sources. It is also found in electrical and electronic equipment, such as antennas, amplifiers, discharge lamps, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among 10 other sources. The compound is linked to six more sectors. Recorded exposure routes for phenazone include oral, inhalation, auricular, topical, and touch.
Contaminant Type
  • Human Neurotoxin
  • PMT
Chemical Structure
Synonyms
ValueSource
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-oneChEBI
2,3-Dimethyl-1-phenyl-5-pyrazoloneChEBI
FenazonaChEBI
PhenazoneChEBI
PhenazonumChEBI
AnalgesineHMDB
AnodyninHMDB
AnodynineHMDB
AntipirinHMDB
AntipyrinHMDB
AntipyrinumHMDB
AzophenHMDB
AzophenumHMDB
FenazoneHMDB
PhenozoneHMDB
PyramidoneHMDB
Chemical FormulaC11H12N2O
Average Molecular Mass188.226 g/mol
Monoisotopic Mass188.095 g/mol
CAS Registry Number60-80-0
IUPAC Name1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Traditional Nameantipyrine
SMILESCN1N(C(=O)C=C1C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyVEQOALNAAJBPNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Monocyclic benzene moiety
  • Pyrazolinone
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility47.4 g/LALOGPS
logP1.18ALOGPS
logP1.22ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)0.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability20.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-000i-0900000000-1ac29db9e7ca9b1271edNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0550-9600000000-0c90aa2dd40a0fac3c48Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-9600000000-297680e0a5f2e22c7de5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-0900000000-1ac29db9e7ca9b1271edNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0550-9600000000-0c90aa2dd40a0fac3c48Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-9600000000-297680e0a5f2e22c7de5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00ri-4900000000-83deafb6ee63b89d8830Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001a-0900000000-94d2c7fe629bedc897b3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ebc5f64904e52ff3d68eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-602baaec0430c9c48fc7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-a3fafbc8e8baf10dba96Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ad19708445bbe9cd2bffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052s-2900000000-efb8c895ae384b102f76Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-80fc3f4f0ffbc6d8c8bbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-3a2d3f4534b07f6de875Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-dbaaf801a6650b53331bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-0258999e6a4bf7041deaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-4b511d8866a35ece5abdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4s-2900000000-eea7fbb638b6e5146e90Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-80478740d36be900a6e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01q1-0900000000-e6dcb2d1a0ca860186fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ae7f87ba95e0fc52493eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-1011-1900000000-a520cee151b2f2b6fcd1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-4fe0a2e33ea5e0c5c876Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01wb-0900000000-1eaec6590298997b716eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-65a45a9258dc65cd80a4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-478b62fc9b49f02d00a5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pea-4900000000-56c25ac15fc6499fff0aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-056r-9700000000-189e518b80900e1831f5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9300000000-3975b66276ed6889196dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-5e1eb3bf34fe1cf98763Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-f8b01a9e69af21118a26Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-0900000000-0dae43de166d1a48d6e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-e3ef9064784d333aab16Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01wb-0900000000-9ec4a41971506f8c298fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pea-4900000000-7a05fc0dd72dd6375e22Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-564af6a84885bf8796deNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-7900000000-98621beaaa35856e7f71Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-6900000000-07c615c94db6f7895516Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-9eca4ef13a6d84c040a8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-06d2f62cca20cc723304Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-478b62fc9b49f02d00a5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-a26965b3d5c16432c1c4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-3a2d3f4534b07f6de875Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-cb2a1ea02730d95fcce5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001a-0900000000-94d2c7fe629bedc897b3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-84fa503854062f56d7e2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-dbebf8db8d5e6ed93e54Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-5c86c4837ae6ceb42e35Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-5b2b4c62083af2dc9c58Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-398fd52b05a53bd28f64Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-5900000000-f359b41a6b1885dcbc1aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-7900000000-8659e083aeb436607afdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ebc5f64904e52ff3d68eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-65a45a9258dc65cd80a4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-1011-1900000000-a520cee151b2f2b6fcd1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4s-2900000000-08bed8c07cc8f5a3cb2dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9300000000-3975b66276ed6889196dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052s-2900000000-e5d58dde75c7ab267385Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052r-7900000000-6aafa0edc02d5c91977cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9200000000-7f3717d7f2351652bad8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-ab5c0a746f96c8ea7c08Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-639b73313bcceb2ff713Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-8df088f26748fec3fa71Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-056r-9700000000-189e518b80900e1831f5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-80fc3f4f0ffbc6d8c8bbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-40e5378303bc4cb7f935Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-80478740d36be900a6e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9800000000-2b313c63f3a320fe4388Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9400000000-9cb27dab6320aed37116Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-8e6e1043c880296cce50Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-d83d4509455603f6fe60Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01q1-0900000000-764032a9b2644f08057bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pea-4900000000-56c25ac15fc6499fff0aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-3daab3141682f65b3d3cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-9ad8453c8dd4cf989dd8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-968d7a19bbcfe68f87c4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-0f8b40d8c4f5a145e6a8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-226a25b4cb4563b24652Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-8900000000-95ad843ae09e86a628b9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9800000000-00c6e513aa1df8bdd159Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-93d34da3ab0b804b67e8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-4900000000-447140e417b6170caf67Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4r-3900000000-203e0c889812285628f8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pba-9100000000-613d03293a300747bf52Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9300000000-d9b4b1e759f7ad9a681aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-235433ffe14ee2b23860Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-5900000000-65da685027b548ee720eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0kdi-9000000000-35cc58eb6c19bd6a77d9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-402a4b46109f4fc9f0beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4r-3900000000-8519f62780d134e59d2dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0kdi-9100000000-7535921a6f5c4557f645Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9700000000-687da46a556c28fff8ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-7900000000-649b360bb5c61bfb8a92Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pdi-9200000000-e68b33aa7378b0cb48beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-3fc14766dbe256271f49Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-0900000000-7cfa2ba89e90ff3cc6d7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-9000000000-d4355ee3549c07cd05e0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9200000000-7edddb5bee90990fef56Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pdi-9200000000-ad433e08cdc2577f465cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-7900000000-0e20f5b7a1b95b55eb48Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-10be3620b33c8d18814eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9100000000-2a86dec51295c7a1f604Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052r-2900000000-581bfac6cf65792d8a57Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-53f0bd7c67014b5d735bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-9000000000-eda95a7d2ab1061c042dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-9000000000-4b06b2d172d96616c8d9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-3d76f9a7d75c6e5333c8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-5eefff2354710f6455a3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9700000000-c9653509c59afcfd35bcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-9a35e3bd10e673459d7fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-0900000000-ece62a05647b8d0785d8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9100000000-87722d8dd4ed850117ecNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-9662131c223073b6c7e3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-11aba016abb658895c1eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9200000000-1f735e59ba676bc7a1f8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001a-0900000000-cf5f7544da958adcbc54Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-6eec196a8873dff598d1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9300000000-4e19c71025f7cac83349Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0012-0900000000-9cdd207f680bf39df5e0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052r-2900000000-3097b22720737e956585Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4r-3900000000-164c090244dc722d42c9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-0900000000-facea597028a95a8b32eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-7900000000-940724f4d8a2ce7e09afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-056r-9700000000-a9837003fc650d85f70bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pea-4900000000-d63344fc576de7775e8eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-8264524cf84f2d0aab0fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-235433ffe14ee2b23860Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-75738b0061f94adaa1e7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-5900000000-11582ec37210a47ee370Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ki6-9100000000-ad117a2a6d3164d893e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-442cd4768f9e324094e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-2900000000-e823309262321fae485cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fr6-9200000000-10852cc4dc4bc0e299acNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-a68eca9225792f47b0ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-39550e4b7d969747135cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-e19419a6525e893be669Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-4c9835330a11973540b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9700000000-2b1637a12607f4faf69bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f76-9700000000-6b61711e0ebf8191c8c4Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1216.0Log mg/kg[680:2200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
370AnalgesicsHealthcare, pharmaceuticals & veterinary productsNot Available
406OtologicalsHealthcare, pharmaceuticals & veterinary productsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
500Stairs And RampsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
4 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSterol 24-C-methyltransferaseO74198Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)0.544945
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)57.1413
Click to view 3D structureL,D-transpeptidase 2I6Y9J2Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)2.41333
Sulfhydryl oxidase 1 structureClick to view 3D structureSulfhydryl oxidase 1O00391HumansPredicted (SEA)2.41333
YTH domain-containing family protein 1 structureClick to view 3D structureYTH domain-containing family protein 1Q9BYJ9HumansPredicted (SEA)2.41333
fMet-Leu-Phe receptor structureClick to view 3D structurefMet-Leu-Phe receptorP21462HumansPredicted (SEA)58.4648
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)36.9005
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)6.92858
Click to view 3D structureMannose-6-phosphate isomeraseP34949HumansPredicted (SEA)9.49761
Click to view 3D structurePhosphoethanolamine/phosphocholine phosphataseQ8TCT1HumansPredicted (SEA)5.13805
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)251.453
Click to view 3D structureHexokinaseQ38C41Trypanosoma bruceiPredicted (SEA)7.55137
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)302.756
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)764.012
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)717.381
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1008.38
Click to view 3D structureMyosin-14Q6URW6Mus musculusPredicted (SEA)2.95827
Click to view 3D structureMyosin-7P79293Sus scrofaPredicted (SEA)2.95827
Click to view 3D structureNonmuscle myosin heavy chainQ789A4Gallus gallusPredicted (SEA)2.95827
Click to view 3D structureMyosin-2Q9TV63Sus scrofaPredicted (SEA)2.95827
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)26.7801
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)843.107
Click to view 3D structureDual specificity protein phosphatase 6Q64346Rattus norvegicusPredicted (SEA)16.504
Click to view 3D structureHomeobox-leucine zipper protein PROTODERMAL FACTOR 2Q93V99Arabidopsis thalianaPredicted (SEA)7.62922
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)1161.35
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified24ng/LHallau,Klettgau
Detected and Quantified39ng/LThal,Altenrhein
Detected and Quantified160ng/LUetendorf,Thun
Detected and Quantified35ng/LWinterthur
Detected and Quantified23ng/LWerdhölzli,Zürich
Detected and Quantified20ng/LAffoltern,Zwillikon
External Links
DrugBank IDDB01435
HMDB IDHMDB0015503
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAntipyrine
Chemspider ID2121
ChEBI ID31225
PubChem Compound ID2206
Kegg Compound IDC13244
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24345239
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25038548
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25435228
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25631541
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26703262
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3425858