1.0 2016-05-25 23:52:25 UTC 2026-08-28 18:53:50 UTC (+)-Setoclavine SmallMolecule (+)-Setoclavine is an organic compound with the chemical formula $\text{C}_{16}\text{H}_{18}\text{N}_2\text{O}$ and an average molecular weight of 254.33 g/mol. (+)-Setoclavine belongs to the clavines and derivatives, a subclass of ergoline and derivatives within the organic compounds. This compound has been identified in or released from 13 recorded sources across multiple sectors. Within electrical and electronic equipment, it is found in cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is present in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. In the sector of food, food processing and cookware, it is associated with food packaging. Additionally, it is found in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Its presence is also noted in lubricants used in energy, oil and gas, as well as in industrial manufacturing and chemical processing. One further sector has been recorded as a source. Recorded routes of exposure for (+)-Setoclavine include inhalation, oral ingestion, and touch. PFAS Phytotoxin C16H18N2O 254.3269 254.141913208 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol 519-12-0 CN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3 BGVUWLLRNRBDAY-UHFFFAOYSA-N Organic compounds Alkaloids and derivatives Ergoline and derivatives Clavines and derivatives Clavines and derivatives 3-alkylindoles Aralkylamines Azacyclic compounds Benzenoids Benzoquinolines Heteroaromatic compounds Hydrocarbon derivatives Indoloquinolines Isoindoles and derivatives Organopnictogen compounds Pyrroles Pyrroloquinolines Tertiary alcohols Trialkylamines 3-alkylindole Alcohol Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoquinoline Clavine skeleton Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indoloquinoline Isoindole or derivatives Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrroloquinoline Quinoline Tertiary alcohol Tertiary aliphatic amine Tertiary amine Aromatic heteropolycyclic compounds Detected and Not Quantified logp 2.1 logp 2.46 ALOGPS logs -2.57 ALOGPS solubility 6.91e-01 g/l ALOGPS logp 1.91 ChemAxon pka_strongest_acidic 14.28 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol ChemAxon average_mass 254.3269 ChemAxon mono_mass 254.141913208 ChemAxon smiles CN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13 ChemAxon formula C16H18N2O ChemAxon inchi InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3 ChemAxon inchikey BGVUWLLRNRBDAY-UHFFFAOYSA-N ChemAxon polar_surface_area 39.26 ChemAxon refractivity 77.38 ChemAxon polarizability 28.96 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3baf9f8980> 11482216 9657036