Metabolite 1-Naphthalenemethanol

Name
1-Naphthalenemethanol
Description
Not Available
Structure
Synonyms
Not Available
UNII
4L2MEJ1Q34
CAS number
Not Available
Weight
Average: 158.1965
Monoisotopic: 158.073164942
Chemical Formula
C11H10O
InChI Key
PBLNHHSDYFYZNC-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
IUPAC Name
(naphthalen-1-yl)methanol
SMILES
OCC1=CC=CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-0900000000-caddae6141d4e9690170
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-3d9e892462c70be0a728
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ec7dca72bfedaafc68e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-f171aa4f0069017f0539
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0900000000-29cc4564af10e424c4a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-92641e3ce0fb787e8e82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-bbd57f8c2e4faa80d24a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.1854928
predicted
DarkChem Lite v0.1.0
[M-H]-135.3372928
predicted
DarkChem Lite v0.1.0
[M-H]-128.59138
predicted
DeepCCS 1.0 (2019)
[M+H]+136.0728928
predicted
DarkChem Lite v0.1.0
[M+H]+135.9226928
predicted
DarkChem Lite v0.1.0
[M+H]+132.41954
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.4783928
predicted
DarkChem Lite v0.1.0
[M+Na]+135.1081928
predicted
DarkChem Lite v0.1.0
[M+Na]+141.29369
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060322
KEGG Compound
C14089
ChemSpider
19669
ChEBI
38137
ChEMBL
CHEMBL1288
ZINC
ZINC000001680841
Predicted Properties
PropertyValueSource
Water Solubility0.34 mg/mLALOGPS
logP2.17ALOGPS
logP2.2Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.14Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.32 m3·mol-1Chemaxon
Polarizability17.55 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon