Methenamine

CAS Number: 100-97-0
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C(N(C1)C2)N3CN2CN1C3
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C6H12N4
Molecular Weight
140.189
Drug-likeness
1.5849
CAS
100-97-0
InChI key
VKYKSIONXSXAKP-UHFFFAOYSA-N
SMILES
C(N(C1)C2)N3CN2CN1C3
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 100-97-0
Molecule Name Methenamine
Molecular Formula C6H12N4
SMILES C(N(C1)C2)N3CN2CN1C3
InChI InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
InChI Key VKYKSIONXSXAKP-UHFFFAOYSA-N
CanonicalSyTyLFy eb819e65073f99e
TotalMolweight 140.189
Molecular Weight 140.189
MonoisotopicMass 140.106196
CLogP 0.7196
CLogS -1.688
H Acceptors 4
TotalSurfaceArea 96.76
Relative PSA 0.14675
PolarSurfaceArea 12.96
Drug-likeness 1.5849
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant high
Shape Index 0.5
Molecula Flexibility 0.015309
Molecular Complexity 0.56687
Fragments 1
Non HAtoms 10
NonCHAtoms 4
Electronegative Atoms 4
Rings Closures 3
Small Rings 4
Sp3Atoms 10
Symmetricatoms 8
BasicNitrogens 4

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