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Styrene

PubChem CID: 7501

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Compound Synonyms STYRENE, 100-42-5, Ethenylbenzene, Vinylbenzene, Phenylethylene, Benzene, ethenyl-, Styrol, Cinnamene, Phenylethene, Styrolene, Styrene monomer, Phenethylene, Vinylbenzol, Vinyl benzene, Styropol SO, Styren, Styrole, Benzene, vinyl-, Ethylene, phenyl-, Vinylbenzen, Stirolo, Styreen, Cinnamenol, Cinnamol, Vinyl-benzene, Bulstren K-525-19, Annamene, NCI-C02200, FEMA No. 3233, FEMA Number 3234, Styrol [German], CCRIS 564, NSC 62785, Cinnaminol, HSDB 171, EINECS 202-851-5, UNII-44LJ2U959V, 25086-18-4, DTXSID2021284, CHEBI:27452, AI3-24374, MAOMIN SM, 44LJ2U959V, trans-Styrene-(beta)-d, MFCD00084450, NSC-62785, STYRENE-ALPHA-13C, DTXCID501284, Styrol (German), EC 202-851-5, TTB 7302, MFCD00008612, Styrene-d5(StabilizedwithHydroquinone), 12770-88-6, Diarex hf 77, NCGC00091056-01, STYRENE-ALPHA,2,3,4,5,6-D6, STYRENE (IARC), STYRENE [IARC], Styreen [Dutch], Styren [Czech], Styrene, analytical standard, Stirolo [Italian], Vinylbenzen [Czech], Vinylbenzen [Dutch], 6911-81-5, Styron, Benzene, (1Z)-ethenyl-2-d-, Styrene 100 microg/mL in Methanol, styrene, monomer, Monomer, Styrene, MFCD00044231, Styrene (monomer), CAS-100-42-5, COLESTYRAMINE IMPURITY A (EP IMPURITY), COLESTYRAMINE IMPURITY A [EP IMPURITY], Styrene (stabilized with 4-tert-Butylcatechol), Vinylbenzene, inhibited, Phenylethylene, inhibited, UN2055, Styrene monomer, inhibited, ethenyl-benzene, phenyl-ethylene, p-vinyl benzene, SYN, Poly(Styrene-d8), Styron (Salt/Mix), Ethenylbenzene, 9CI, Styropol (Salt/Mix), Styropor (Salt/Mix), PhCH=CH2, STYRENE [HSDB], Styrene, >=99%, STYRENE [MI], Diarex hf 77 (Salt/Mix), UN 2055 (Salt/Mix), WLN: 1U1R, BIDD:ER0247, Styrene - stabilised with TBC, CHEMBL285235, Polystyrene, M.W. 50,000, CBA73242, NSC62785, Styrene, ReagentPlus(R), 99.9%, Tox21_113245, Tox21_200808, STL283958, Styrene 2000 microg/mL in Methanol, Styrene 5000 microg/mL in Methanol, Styrene, Phenylethylene, Vinylbenzene, AKOS000119972, FS27884, Styrene, SAJ first grade, >=99.0%, NCGC00091056-02, NCGC00091056-03, NCGC00091056-04, NCGC00091056-05, NCGC00258362-01, BP-13451, FP171383, SY061549, Styrene Solution 0.0001 Wt% in Toluene, DB-244813, NS00010820, S0651, EN300-19671, C07083, C19506, Q28917, A800199, Styrene, 99.5% stab. with 4-tert-Butylcatechol, Styrene contains 4-tert-Butylcatechol as stabilizer, F1908-0130, Z104474664, Styrene monomer, inhibited [UN2055] [Flammable liquid], InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H, Styrene, ReagentPlus(R), contains 4-tert-butylcatechol as stabilizer, >=99%, 202-851-5, 98444-30-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C=Ccccccc6
Heavy Atom Count 8.0
Classyfire Class Benzene and substituted derivatives
Description Present in cranberry, bilberry, currants, grapes, vinegar, parsley, milk and dairy products, whisky, cocoa, coffee, tea, roasted filberts and peanuts. Flavouring ingredient. Polymers are used in ion-exchange resins in food processing. Indirect food additive arising from adhesives, oatings and packaging materials Styrene, also known as vinyl benzene, is a colorless oily liquid that evaporates easily and has a sweet smell, although high concentrations confer a less pleasant odor. Styrene is the precursor to polystyrene and several copolymers. Low levels of styrene occur naturally in plants as well as a variety of foods such as fruits, vegetables, nuts, beverages, and meats. Styrene is found in many foods, some of which are papaya, blackcurrant, alcoholic beverages, and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Styrenes
Isotope Atom Count 0.0
Molecular Complexity 68.1
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P00352, P10828, P04150, Q16236
Iupac Name styrene
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT210, NPT94
Xlogp 2.9
Superclass Benzenoids
Subclass Styrenes
Gsk 4 400 Rule True
Molecular Formula C8H8
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key PPBRXRYQALVLMV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -2.763
Rotatable Bond Count 1.0
State Liquid
Logd 2.834
Synonyms Benzene, ethenyl-, Benzene, vinyl-, Cinnamene, Cinnamenol, Cinnaminol, Cinnamol, Ethenyl-benzene, Ethenylbenzene, Ethenylbenzene, 9CI, Ethylene, phenyl-, Phenethylene, Phenyl-ethylene, Phenylethene, Phenylethylene, Styren, Styrol, Styrolene, Vinyl benzene, Vinyl-benzene, Vinylbenzene, Vinylbenzol, Ethenylbenzene, 9ci, Monomer, styrene, Styrene monomer, (2E)-3,5,7,11-Tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid, phenylethylene, styrene, styrene*
Substituent Name Styrene, Cyclic olefin, Olefin, Hydrocarbon, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC=C
Compound Name Styrene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 104.063
Formal Charge 0.0
Monoisotopic Mass 104.063
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 104.15
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.8332423999999996
Inchi InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Smiles C=CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Styrenes
Np Classifier Superclass Phenylpropanoids (C6-C3)

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