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Styrene
- Family: Plantae - Burseraceae
- Kingdom: Plantae
- Class: Monoaromatic
| Canonical Smiles | C=Cc1ccccc1 |
|---|---|
| InChI | InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 |
| InChIKey | PPBRXRYQALVLMV-UHFFFAOYSA-N |
| Formula | C8H8 |
| HBA | 0 |
| HBD | 0 |
| MW | 104.15 |
| Rotatable Bonds | 1 |
| TPSA | 0.0 |
| LogP | 2.33 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 104.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Commiphora quadricincta | Burseraceae | Plantae | 2248429 |
Showing of synonyms
Styrene
100-42-5
Ethenylbenzene
Vinylbenzene
Phenylethylene
Styrol
Cinnamene
Phenylethene
Styrolene
Phenethylene
Vinylbenzol
Vinyl benzene
Styropol SO
Styren
Styrole
Benzene, vinyl-
Ethylene, phenyl-
Vinylbenzen
Stirolo
Styreen
Bulstren K-525-19
NCI-C02200
FEMA No. 3233
FEMA Number 3234
CCRIS 564
NSC 62785
HSDB 171
EINECS 202-851-5
UNII-44LJ2U959V
DTXSID2021284
CHEBI:27452
AI3-24374
MAOMIN SM
44LJ2U959V
NSC-62785
DTXCID501284
EC 202-851-5
TTB 7302
STYRENE (IARC)
STYRENE [IARC]
Styrene, monomer
Monomer, Styrene
COLESTYRAMINE IMPURITY A (EP IMPURITY)
COLESTYRAMINE IMPURITY A [EP IMPURITY]
202-851-5
Styrene, monomer (acgih)
Benzene, ethenyl-
Styrene monomer
Cinnamenol
Cinnamol
Vinyl-benzene
Annamene
Styrol [German]
Cinnaminol
25086-18-4
Trans-Styrene-(beta)-d
MFCD00084450
STYRENE-ALPHA-13C
Styrol (German)
MFCD00008612
Styrene-d5(StabilizedwithHydroquinone)
12770-88-6
Diarex hf 77
NCGC00091056-01
STYRENE-ALPHA,2,3,4,5,6-D6
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
MFCD00044231
Styrene (monomer)
CAS-100-42-5
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
AKOS000119972
AT46431
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%
98444-30-5
Pubchem:
7501
Cas:
100-42-5
Zinc:
ZINC000000968269
Kegg Ligand:
C07083
Chebi:
27452
Nmrshiftdb2:
10005639
Metabolights:
MTBLC27452
Chembl:
CHEMBL285235
Comptox:
DTXSID2021284
Pdb Ligand:
SYN
CPRiL:
8468
SMILES: c1ccccc1
Level: 0
Mol. Weight: 104.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -3.83
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.47
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 27.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.76
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.24
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.02
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.13
- Rat (Acute)
- 1.76
- Rat (Chronic Oral)
- 2.31
- Fathead Minnow
- 3.79
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 148.98
- Hydration Free Energy
- -0.85
- Log(D) at pH=7.4
- 2.46
- Log(P)
- 3.01
- Log S
- -2.61
- Log(Vapor Pressure)
- 0.68
- Melting Point
- -58.84
- pKa Acid
- 14.74
- pKa Basic
- 6.05
No predicted protein targets found for this compound.