Ethylbenzene

CAS Number: 100-41-4
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
CCc1ccccc1
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C8H10
Molecular Weight
106.167
Drug-likeness
-2.68
CAS
100-41-4
InChI key
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
SMILES
CCc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 100-41-4
Molecule Name Ethylbenzene
Molecular Formula C8H10
SMILES CCc1ccccc1
InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI Key YNQLUTRBYVCPMQ-UHFFFAOYSA-N
CanonicalSyTyLFy 562dd4d2dc1dae0a
TotalMolweight 106.167
Molecular Weight 106.167
MonoisotopicMass 106.07825
CLogP 2.4191
CLogS -2.119
TotalSurfaceArea 99.28
Drug-likeness -2.68
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant high
Shape Index 0.75
Molecula Flexibility 0.39754
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2

Related CAS

Randomized CAS records for additional exploration.

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
100010-02-4nonenonenoneC14H23NO221.343-6.1109 ChemrytIQ
100009-88-9nonenonenoneC18H45N7359.604-4.1108 ChemrytIQ
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282 ChemrytIQ
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1 ChemrytIQ
100-68-5nonenonenoneC7H8S124.207-1.735 ChemrytIQ
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989 ChemrytIQ
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356 ChemrytIQ
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509 ChemrytIQ
100003-81-4highhighnoneC8H7N2OClS214.6761.4208 ChemrytIQ
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793 ChemrytIQ
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545 ChemrytIQ
1000303-67-2nonenonenoneC6H8N2O124.1432.717 ChemrytIQ
100-02-7nonenonenoneC6H5NO3139.11-7.5665 ChemrytIQ
100-19-6nonenonenoneC8H7NO3165.148-7.0365 ChemrytIQ
1000-43-7highhighhighC8H18Cl2Si213.223-31.848 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
100007-62-3nonenonehighC8H13NO139.197-8.1398 ChemrytIQ
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133 ChemrytIQ
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856 ChemrytIQ
1000339-32-1nonenonenoneC11H14NF179.2370.6275 ChemrytIQ
100-71-0nonenonenoneC7H9N107.155-2.2725 ChemrytIQ
100-11-8lowhighnoneC7H6NO2Br216.034-13.162 ChemrytIQ
100033-59-8nonenonenoneC8H16N2140.2290.9406 ChemrytIQ
100-52-7highhighhighC7H6O106.124-4.225 ChemrytIQ
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100-67-4nonenonenoneK.C6H5O93.1047-2.2548 ChemrytIQ
100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
1000304-40-4nonenonenoneC11H17NO179.2622.2651 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75 ChemrytIQ
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
10003-69-7nonenonenoneC10H14O8S4390.4770.2775 ChemrytIQ
100-55-0nonenonenoneC6H7NO109.128-1.9045 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142 ChemrytIQ
100-56-1highlowlowC6H5ClHg313.149-2.3575 ChemrytIQ
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78 ChemrytIQ
100-66-3highnonehighC7H8O108.14-2.0846 ChemrytIQ
10002-30-9nonenonenoneC12H9NOS215.2750.083087 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
1000198-80-0nonenonenoneC11H14NF179.237-0.04876 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
100-39-0highhighnoneC7H7Br171.037-7.8241 ChemrytIQ
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885 ChemrytIQ
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242 ChemrytIQ
100-25-4nonenonenoneC6H4N2O4168.108-7.74 ChemrytIQ
100005-12-7nonenonelowC11H10NCl191.662.2675 ChemrytIQ
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
100-54-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248 ChemrytIQ
1000339-31-0nonenonehighC12H16NCl209.7190.65299 ChemrytIQ
100031-88-7nonenonehighC10H30O3Si4310.689-53.619 ChemrytIQ
100-83-4highnonelowC7H6O2122.123-4.1407 ChemrytIQ
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ