2-(Acryloyloxy)ethyl 2-hydroxybenzoate

CAS Number: 100012-67-7
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C=CC(OCCOC(c(cccc1)c1O)=O)=O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C12H12O5
Molecular Weight
236.222
Drug-likeness
-19.846
CAS
100012-67-7
InChI key
PHYRSPFFFIPRNC-UHFFFAOYSA-N
SMILES
C=CC(OCCOC(c(cccc1)c1O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 100012-67-7
Molecule Name 2-(Acryloyloxy)ethyl 2-hydroxybenzoate
Molecular Formula C12H12O5
SMILES C=CC(OCCOC(c(cccc1)c1O)=O)=O
InChI InChI=1S/C12H12O5/c1-2-11(14)16-7-8-17-12(15)9-5-3-4-6-10(9)13/h2-6,13H,1,7-8H2
InChI Key PHYRSPFFFIPRNC-UHFFFAOYSA-N
CanonicalSyTyLFy 36cafc978a7ba388
TotalMolweight 236.222
Molecular Weight 236.222
MonoisotopicMass 236.068475
CLogP 1.46
CLogS -1.873
H Acceptors 5
H Donors 1
TotalSurfaceArea 187.17
Relative PSA 0.31618
PolarSurfaceArea 72.83
Drug-likeness -19.846
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant high
Shape Index 0.70588
Molecula Flexibility 0.47611
Molecular Complexity 0.57758
Fragments 1
Non HAtoms 17
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 7
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 5

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