Benzyl alcohol

CAS Number: 100-51-6
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OCc1ccccc1
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C7H8O
Molecular Weight
108.14
Drug-likeness
-2.2456
CAS
100-51-6
InChI key
WVDDGKGOMKODPV-UHFFFAOYSA-N
SMILES
OCc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 100-51-6
Molecule Name Benzyl alcohol
Molecular Formula C7H8O
SMILES OCc1ccccc1
InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI Key WVDDGKGOMKODPV-UHFFFAOYSA-N
CanonicalSyTyLFy defbae738f804195
TotalMolweight 108.14
Molecular Weight 108.14
MonoisotopicMass 108.057515
CLogP 1.0623
CLogS -1.5
H Acceptors 1
H Donors 1
TotalSurfaceArea 93.37
Relative PSA 0.1403
PolarSurfaceArea 20.23
Drug-likeness -2.2456
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant high
Shape Index 0.75
Molecula Flexibility 0.41559
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2

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