Metabolite Benzophenone

Name
Benzophenone
Description
Benzophenone is found in fruits. Benzophenone is present in grapes. Benzophenone is a flavouring agent Benzophenone is a common photosensitizer in photochemistry. It crosses from the S1 state into the triplet state with nearly 100% yield. The resulting diradical will abstract a hydrogen atom from a suitable hydrogen donor to form a ketyl radical. Benzophenone is the organic compound with the formula (C6H5)2CO, generally abbreviated Ph2CO. Benzophenone is a widely used building block in organic chemistry, being the parent diarylketone. Benzophenone has been shown to exhibit anti-inflammatory function (PMID 2775414 ). Benzophenone belongs to the family of Benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
119-61-9
Weight
Average: 182.2179
Monoisotopic: 182.073164942
Chemical Formula
C13H10O
InChI Key
RWCCWEUUXYIKHB-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
IUPAC Name
diphenylmethanone
SMILES
O=C(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a59-3900000000-94e3675023c8e5cf8b46
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-6900000000-b948527870febd59c85e
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-4900000000-93e6c7526327719d728d
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-3900000000-23d78741cacbe9443a57
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-6900000000-eb0842414a2a12ff24b3
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-7900000000-95f4bdf3395ce8c0bc20
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-6900000000-7c028c0aa3b44d2ee6be
Mass Spectrum (Electron Ionization)MSsplash10-0a6r-6900000000-e66f1faddf56bc55ae47
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-1f9db6636ef926e9a822
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-c08dc4bd854f23a10ab6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0900000000-251cec5dd6f1a7da6bda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-41886d30bdf51fb36eb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-f0b6ab6d1b59ca89487a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-0c458bac589602a44b9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5900000000-569514209ac749e6065c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9200000000-3e89650a60bf98450d8d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0900000000-251cec5dd6f1a7da6bda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-41886d30bdf51fb36eb5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-0c458bac589602a44b9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-f0b6ab6d1b59ca89487a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9200000000-3e89650a60bf98450d8d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5900000000-569514209ac749e6065c
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.7935477
predicted
DarkChem Lite v0.1.0
[M-H]-146.5787477
predicted
DarkChem Lite v0.1.0
[M-H]-146.5865477
predicted
DarkChem Lite v0.1.0
[M-H]-137.45952
predicted
DeepCCS 1.0 (2019)
[M-H]-146.7935477
predicted
DarkChem Lite v0.1.0
[M-H]-146.5787477
predicted
DarkChem Lite v0.1.0
[M-H]-146.5865477
predicted
DarkChem Lite v0.1.0
[M-H]-137.45952
predicted
DeepCCS 1.0 (2019)
[M+H]+147.1604477
predicted
DarkChem Lite v0.1.0
[M+H]+147.4175477
predicted
DarkChem Lite v0.1.0
[M+H]+147.2872477
predicted
DarkChem Lite v0.1.0
[M+H]+139.85509
predicted
DeepCCS 1.0 (2019)
[M+H]+147.1604477
predicted
DarkChem Lite v0.1.0
[M+H]+147.4175477
predicted
DarkChem Lite v0.1.0
[M+H]+147.2872477
predicted
DarkChem Lite v0.1.0
[M+H]+139.85509
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.6804477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.8413477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.7977477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.75229
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.6804477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.8413477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.7977477
predicted
DarkChem Lite v0.1.0
[M+Na]+146.75229
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0032049
KEGG Compound
C06354
ChemSpider
2991
BindingDB
22726
ChEBI
41308
ChEMBL
CHEMBL90039
ZINC
ZINC000000968233
PDBe Ligand
BZQ
Wikipedia
Benzophenone
Predicted Properties
PropertyValueSource
Water Solubility0.0401 mg/mLALOGPS
logP3.03ALOGPS
logP3.43Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity56.63 m3·mol-1Chemaxon
Polarizability20.19 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon