Vinylbenzene

  • GreenMolBD CID : 28
  • Molecular Formula : C8H8
  • Molecular Weight : 104.152
  • Exact Molecular Mass : 104.063
  • IUPAC Name : styrene
  • InChI : InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
  • InChI Key : PPBRXRYQALVLMV-UHFFFAOYSA-N
  • Canonical SMILES : C=CC1=CC=CC=C1
  • Isomeric SMILES : C=Cc1ccccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Cyclic olefins;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Styrene; Aromatic hydrocarbon; Cyclic olefin; Unsaturated hydrocarbon; Olefin; Hydrocarbon; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.3296 0 0 0 8 1 6 6 3.6533 171.827 132.162 0.606146

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
40.641421 0.02 -4.609 -9.09425 -0.12408 4.485

4. Compound Reactivity

DLP nRFG nLMR
9 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 1.08028 5572.03 0.0938831 Mild Strong None Non-Degradable 0.00409201 1.24557

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
STYRENE
Ethenylbenzene
Phenylethylene
Vinylbenzene
Styrol
100-42-5
Benzene, ethenyl-
Cinnamene
Phenylethene
Styrene monomer
Phenethylene
Styrolene
Vinylbenzol
Vinyl benzene
Styrole
Styren
Styropol SO
Benzene, vinyl-
Ethylene, phenyl-
Cinnamenol
Cinnamol
Vinylbenzen
Stirolo
Styreen
Diarex hf 77
Bulstren K-525-19
Annamene
Polysorb
Vinyl-benzene
9003-53-6
Styreen [Dutch]
Styrol [German]
Styren [Czech]
Stirolo [Italian]
NCI-C02200
Vinylbenzen [Czech]
Vinylbenzen [Dutch]
Cinnaminol
Styropol
Styron
Styrene polymer
FEMA Number 3234
Styrene (monomer)
NSC 62785
CCRIS 564
UNII-44LJ2U959V
FEMA No. 3233
Benzene, ethenyl-, homopolymer
HSDB 171
Vinylbenzene, inhibited
Phenylethylene, inhibited
EINECS 202-851-5
UN2055
Styrene monomer, inhibited
AI3-24374
CHEBI:27452
Styrol (German)
PPBRXRYQALVLMV-UHFFFAOYSA-N
44LJ2U959V
Polystyrene, atactic
NCGC00091056-01
DSSTox_CID_1284
Styrene, analytical standard
DSSTox_RID_76057
DSSTox_GSID_21284
BETA-CIS-STYRENE-D
Benzene-d5, ethenyl-d3-
TRANS-STYRENE-BETA-D
MFCD00008612
MFCD00084450
CAS-100-42-5
Polystyrene, hydrogenated
Styropor
ethenyl-benzene
phenyl-ethylene
viny lbenzol
Benzene-1,2,3,4,5-d5, 6-(ethenyl-1,2,2-d3)-
p-vinyl benzene
Vinyl-polystyrene
Ethylenated benzene
25086-18-4
Ethylbenzene alkylate
Styron (Salt/Mix)
CARINE
Ethenylbenzene, 9CI
Styrene polymer-bound
Styropol (Salt/Mix)
Styropor (Salt/Mix)
PhCH=CH2
Styrene, >=99%
AC1L1OWJ
AC1Q2AAB
Benzene, ethenyl-, homopolymer, hydrogenated
Polystyrene med Mol. Wt.
EC 202-851-5
Polystyrene high Mol. Wt.
Diarex hf 77 (Salt/Mix)
ETHENYL, 2-PHENYL-
KSC176E4F
UN 2055 (Salt/Mix)
WLN: 1U1R
BIDD:ER0247
Styrene Resin (Med.M.Wt.)
CHEMBL285235
Styrene-divinylbenzene Copolymer
DTXSID2021284
CTK0H6242
KS-00000VQV
MolPort-001-779-766
ZINC968269
NSC62785
EINECS 273-493-5
Styrene 100 microg/mL in Methanol
Styrene, ReagentPlus(R), 99.9%
Tox21_113245
Tox21_200808
8053AF
ANW-14280
LS-304
NSC-62785
STL283958
Styrene 5000 ng/microl in Methanol
Styrene, 99%, stabilized 100ml
AKOS000119972
ZINC112958499
MCULE-4715354738
RP18837
TRA0031624
Styrene, SAJ first grade, >=99.0%
NCGC00091056-02
NCGC00091056-03
NCGC00091056-04
NCGC00091056-05
NCGC00258362-01
12770-88-6
68441-35-0
AN-24550
BP-13451
CJ-04646
KB-60631
OR034234
OR192559
OR211724
OR242081
OR245032
OR247888
OR328508
POLY(1-PHENYL-2,2-ETHANEDIYL))
SC-75569
ZB015538
RT-000109
FT-0659991
FT-0689054
S0095
S0651
5487-EP2269995A1
5487-EP2270101A1
5487-EP2270113A1
5487-EP2272832A1
5487-EP2272849A1
5487-EP2272935A1
5487-EP2275418A1
5487-EP2277945A1
5487-EP2280014A2
5487-EP2284165A1
5487-EP2287168A2
5487-EP2289883A1
5487-EP2289896A1
5487-EP2292593A2
5487-EP2295415A1
5487-EP2295420A1
5487-EP2295426A1
5487-EP2295427A1
5487-EP2295438A1
5487-EP2298313A1
5487-EP2298743A1
5487-EP2298753A1
5487-EP2301924A1
5487-EP2305668A1
5487-EP2305685A1
5487-EP2305686A1
5487-EP2308832A1
5487-EP2308857A1
5487-EP2308865A1
5487-EP2309584A1
5487-EP2311796A1
5487-EP2311797A1
5487-EP2311798A1
5487-EP2311799A1
5487-EP2311804A2
5487-EP2314577A1
5487-EP2314579A1
5487-EP2380568A1
5487-EP2380867A1
C07083
C19506
Polystyrene (100-200 mesh, PEG crosslinked)
Polystyrene,flame retarding and impact resistant
37291-EP2311802A1
37291-EP2311803A1
117294-EP2275408A1
117294-EP2287158A1
117294-EP2298762A2
143365-EP2287165A2
143365-EP2287166A2
143365-EP2292620A2
A800199
Polystyrene latex microsphere, 1 micron, dry form
Styrene, 99.5% stab. with 4-tert-Butylcatechol
I01-4405
Polystyrene standard, M.W. 1,300, Mw/Mn 1.06
Polystyrene standard, M.W. 2,000, Mw/Mn 1.10
Polystyrene standard, M.W. 2,200, Mw/Mn 1.06
Polystyrene standard, M.W. 3,350, Mw/Mn 1.10
Polystyrene standard, M.W. 4,000, Mw/Mn 1.06
Polystyrene standard, M.W. 5,200, Mw/Mn 1.06
Polystyrene standard, M.W. 123,000, Mw/Mn 1.08
Polystyrene standard, M.W. 13,000, Mw/Mn 1.06
Polystyrene standard, M.W. 170,000, Mw/Mn 1.06
Polystyrene standard, M.W. 25,000, Mw/Mn 1.06
Polystyrene standard, M.W. 290,000, Mw/Mn 1.06
Polystyrene standard, M.W. 30,000, Mw/Mn 1.06
Polystyrene standard, M.W. 400,000, Mw/Mn 1.06
Polystyrene standard, M.W. 50,000, Mw/Mn 1.06
Polystyrene standard, M.W. 65,000, Mw/Mn 1.06
Polystyrene standard, M.W. 650,000, Mw/Mn 1.06
Polystyrene standard, M.W. 900,000, Mw/Mn 1.10
F1908-0130
Polystyrene standard, M.W. 2,000,000, Mw/Mn 1.30
Styrene monomer, inhibited [UN2055] [Flammable liquid]
Z966690906
Polystyrene standard, MW ~ 1,300, MW/MN = 1.06 1g
Styrene monomer, inhibited [UN2055] [Flammable liquid]
InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H
Polystyrene latex microsphere, 1 micron, 10 wt% dispersion in water
Polystyrene latex microsphere, 2 micron, 10 wt% dispersion in water
Polystyrene latex microsphere, 0.05 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 0.10 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 0.20 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 0.50 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 0.75 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 1 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 10.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 15.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 2 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 20.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 25.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 4.5 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 45.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 6.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 75.0 micron, 2.5 wt% dispersion in water
Polystyrene latex microsphere, 90.0 micron, 2.5 wt% dispersion in water
Polystyrene, minimum number average molecular weight (in amu), 50,000
Styrene solution, certified reference material, 200 mug/mL in methanol
Polystyrene latex microsphere, fluorescent, 6.0 micron, 2.5 wt% dispersion in water
Styrene, ReagentPlus(R), contains 4-tert-butylcatechol as stabilizer, >=99%
105270-05-1
1083095-63-9
110866-50-7
11120-46-0
1160710-79-1
1161074-30-1
1187742-34-2
1191987-17-3
1198090-46-8
120037-99-2
120534-26-1
1227265-55-5
124229-31-8
124229-48-7
12627-11-1
1263545-74-9
131495-39-1
137262-45-4
144637-93-4
149212-19-1
155197-45-8
157243-21-5
157929-02-7
161776-45-0
171022-02-9
171022-09-6
172641-48-4
172867-64-0
219782-52-2
25038-60-2
260975-79-9
359762-95-1
360046-70-4
373601-20-8
39470-87-6
40494-15-3
441772-62-9
471865-10-8
487021-46-5
51609-83-7
51609-87-1
52932-49-7
53112-49-5
53986-84-8
54578-24-4
54596-41-7
55128-06-8
55465-00-4
56451-72-0
56748-62-0
57657-06-4
58033-91-3
60120-16-3
60328-46-3
60880-98-0
61584-89-2
61584-90-5
63849-49-0
644984-36-1
726192-11-6
730985-59-8
78354-47-9
79637-11-9
81834-12-0
851588-70-0
852837-17-3
86090-91-7
9044-64-8
9055-91-8
98444-30-5

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Vinylbenzene
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit 7
Olea europea 6

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 39.8107 1030
57 estrogen receptor 1 ESR1 Homo sapiens 60.2613 743079
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 74.978 651741
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 6.3096 588532
50 RAR-related orphan receptor gamma Rorc Mus musculus 0.4266 1159521
47 thyroid hormone receptor beta THRB Homo sapiens 0.0022 588547
47 thyroid hormone receptor beta THRB Homo sapiens 0.0056 588545
47 thyroid hormone receptor beta THRB Homo sapiens 0.0224 588547
32 thyroid stimulating hormone receptor TSHR Homo sapiens 1.9953 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 1.9953 938
32 thyroid stimulating hormone receptor TSHR Homo sapiens 6.0261 1259385

10. Chemical Vendors

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