Metabolite Phenobarbital

Name

Phenobarbital

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 232.2353
Monoisotopic: 232.08479226

Chemical Formula

C₁₂H₁₂N₂O₃

InChI Key

DDBREPKUVSBGFI-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

IUPAC Name

5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

SMILES

CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-1940000000-8377cca722b6479ce2fd
GC-MS Spectrum - EI-B	GC-MS	splash10-0udi-5970000000-7bda34bd3bb88b5fd9fd
GC-MS Spectrum - CI-B	GC-MS	splash10-001i-0090000000-55265fc1e12027dc6454
Mass Spectrum (Electron Ionization)	MS	splash10-0uxr-6950000000-193bf296d3e5d1705628
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-001i-0190000000-8cf53cd66a890256ea98
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-001i-1290000000-73d0e0b25f99ffc6a500
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0016-3950000000-ab62a9483b8a2a65b563
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0006-0900000000-4121e8dd703c01c1161c
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0006-0900000000-4976dfc244184e5d627b
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-1890000000-a12eb2be0b05b9f234de
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-03di-1920000000-43ed71cd16bfceef49e6
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-08fr-2900000000-236ae1dab83b15539a86
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-053u-3900000000-2a994f0e45c022cca640
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-053u-4900000000-066a53ca113150f58406
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-05o3-6900000000-b8f9c9d0f71b6d2c6c2f
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0uy3-8900000000-6bcd457bfff85f05fe9c
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-9500000000-0ecfff7e43e9e78d677e
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0uxs-9300000000-7413ad1c764a1ae4a98e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0390000000-f2147d068e18223694c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9310000000-8f28ab4d44583146115c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-3ee2f0a4c65cdb33c0aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-b05d6bfef8dfbacd745d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3940000000-bf59676229ff02f2fa16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9120000000-73e8d9efbc75ac46d257
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0390000000-b80fd29f5e672b9a3083
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-8bc75358f3b56e3c0432
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-96f4625a08add32dcca1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-fd502df51e9ef52baa4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9110000000-9ea8c84e4188051e5b81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1930000000-c4d9938ef20de9f70a0d
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.4845834	predicted	DarkChem Lite v0.1.0
[M-H]-	159.3932	predicted	DeepCCS 1.0 (2019)
[M-H]-	157.4845834	predicted	DarkChem Lite v0.1.0
[M-H]-	159.3932	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.2351834	predicted	DarkChem Lite v0.1.0
[M+H]+	161.75119	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.2351834	predicted	DarkChem Lite v0.1.0
[M+H]+	161.75119	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.8849834	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.84435	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.8849834	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.84435	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0015305
KEGG Compound: C07434
ChemSpider: 4599
BindingDB: 50021437
ChEBI: 8069
ChEMBL: CHEMBL40
ZINC: ZINC000095588079
PharmGKB: PA450911
PDBe Ligand: UQA
Wikipedia: Phenobarbital

Predicted Properties

Property	Value	Source
Water Solubility	0.276 mg/mL	ALOGPS
logP	1.4	ALOGPS
logP	1.41	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.14	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	75.27 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	59.75 m³·mol^-1	Chemaxon
Polarizability	22.59 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Phenobarbital

Structure for Phenobarbital

Collision Cross Sections (CCS)