Compound: butalbital
SMILES: O=C1NC(=O)C(CC=C)(CC(C)C)C(N1)=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Synonyms: butalbital, Allylbarbital, Itobarbital, Tetrallobarbital, Allylbarbitone, Butalbarbital, Alisobumal, Allylbarbituric acid, Sandoptal, 77-26-9, Profundal, Allylisobutylbarbital, 5-Allyl-5-isobutylbarbituric acid, Alisobumalum, Butalbitalum, Iso-butylallylbarbituric acid, Butalbitale, Allylisobutylbarbiturate, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-, Butalbital ciii, 5-Allyl-5-(2'-methyl-n-propyl) barbituric acid, Butalbitalum [INN-Latin], 5-Allyl-5-(2-methylpropyl)barbituric acid, KHS0AZ4JVK, 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, 5-Isobutyl-5-allylbarbituric acid, 5-Allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione, 5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione, CHEBI:102524, 5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, Butalbitalum (INN-Latin), 4,6-dihydroxy-5-(2-methylpropyl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one, RefChem:570555, 201-017-8, NSC9324, BARBITURIC ACID, 5-ALLYL-5-ISOBUTYL-, Butalbitale [DCIT], Isobutylallylbarbituric acid, Isobutylallylbarturic acid, Butalbital (1.0 mg/mL in Methanol), Allylisobutylbarbituric acid, Sandoptal (TN), Butalbital (USP/INN), UNII-KHS0AZ4JVK, EINECS 201-017-8, Butalbital [USAN:USP:INN], HSDB 7853, Axocet (Salt/Mix), BUTALBITAL [MI], BUTALBITAL [INN], BUTALBITAL [HSDB], BUTALBITAL [USAN], BUTALBITAL [VANDF], CHEMBL454, BUTALBITAL [MART.], BUTALBITAL [WHO-DD], SCHEMBL79820, DivK1c_000970, GTPL7138, Butalbital, 1mg/ml in Methanol, BUTALBITAL [ORANGE BOOK], DTXSID6022711, SCHEMBL21065545, BUCET COMPONENT BUTALBITAL, ESGIC COMPONENT BUTALBITAL, HMS503A21, KBio1_000970, TRIAD COMPONENT BUTALBITAL, BUTALBITAL [USP IMPURITY], BUTALBITAL CIII [USP-RS], AXOTAL COMPONENT BUTALBITAL, BANCAP COMPONENT BUTALBITAL, FEMCET COMPONENT BUTALBITAL, NINDS_000970, TENCON COMPONENT BUTALBITAL, BUTALBITAL [USP MONOGRAPH], HMS3713K20, ANOQUAN COMPONENT BUTALBITAL, Butalbital 1.0 mg/ml in Methanol, BUTAPAP COMPONENT BUTALBITAL, SEDAPAP COMPONENT BUTALBITAL, FIORICET COMPONENT BUTALBITAL, FIORINAL COMPONENT BUTALBITAL, TRIAPRIN COMPONENT BUTALBITAL, VFA24396, LANORINAL COMPONENT BUTALBITAL, PHRENILIN COMPONENT BUTALBITAL, 5-(2-Methylpropyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione, 5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylpropyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione, AKOS003398680, AKOS015894376, CCG-220459, DB00241, FB19370, IDI1_000970, NCGC00344559-01, 5-Allyl-5-isobutyl-barbitursA currencyure, 5-Allyl-5-(2-methylpropyl)ba rbituric acid, NS00010392, D03182, SR-01000872704, Q1606543, SR-01000872704-1, BRD-K71350836-001-01-6, BRD-K71350836-001-02-4, 5-allyl-5-isobutylpyrimidine-2,4,6(1H,3H,5H)-trione, pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-, Butalbital, United States Pharmacopeia (USP) Reference Standard, 5-(2-Methylpropyl)-5-(2-propen-1-l)-2,4,6(1H,3H,5H)-pyrimidinetrione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propen-1-yl)-
Theoretical properties:
molecular_formula: C11H16N2O3
molecular_weight: 224.26 g/mol
exact_mass: 224.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Prisms
color: Prisms
Descriptions:
pubchem: Butalbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as an analgesic and a sedative. It is functionally related to a barbituric acid.
chebi: A member of the class of  barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache.
chembl: BUTALBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Butalbital is a barbiturate with an intermediate duration of action. Butalbital is often combined with other medications, such as paracetamol (acetaminophen) (as butalbital/acetaminophen) or aspirin, for the treatment of pain and headache. The various formulations combined with codeine are FDA-approved for the treatment of tension headaches. Butalbital has the same chemical formula as talbutal but a different structure—namely, 5-allyl-5-isobutylbarbituric acid.