1.0 2011-09-21 01:53:44 UTC 2018-05-02 10:30:46 UTC FDB029309 1-Hydroxypyrene 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141) [HMDB] 1-Hydroxy pyrene 1-HYDROXYPYRENE 1-Pyrenol Pyren-1-ol C16H12O 220.2659 220.088815006 1,5-dihydropyren-1-ol 1,5-dihydropyren-1-ol 5315-79-7 OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3 InChI=1S/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2 CDYIVSAQQUIYKS-UHFFFAOYSA-N belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Phenanthrols Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrols Aromatic homopolycyclic compounds Hydrocarbon derivatives Naphthalenes Phenalenes Secondary alcohols Alcohol Aromatic homopolycyclic compound Hydrocarbon derivative Naphthalene Organic oxygen compound Organooxygen compound Phenalen Phenanthrol Secondary alcohol Solid logp 3.43 ALOGPS logs -4.11 ALOGPS solubility 1.73e-02 g/l ALOGPS logp 3.05 ChemAxon pka_strongest_acidic 13.96 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 1,5-dihydropyren-1-ol ChemAxon average_mass 220.2659 ChemAxon mono_mass 220.088815006 ChemAxon smiles OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3 ChemAxon formula C16H12O ChemAxon inchi InChI=1S/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2 ChemAxon inchikey CDYIVSAQQUIYKS-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 71.11 ChemAxon polarizability 24.36 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13936 Specdb::CMs 40068 Specdb::MsMs 103878 Specdb::MsMs 103879 Specdb::MsMs 103880 Specdb::MsMs 170031 Specdb::MsMs 170032 Specdb::MsMs 170033 HMDB13139 #<Reference:0x000055ce31da7b90> #<Reference:0x000055ce31da79b0>