UCSF

ZINC13545636

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 16 No

Popular Name: Pentobarbital Pentobarbital

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57-33-0 , 76-74-4

Other Names:

(+-)-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt, (+-)-; Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, monosodium salt, (+-)-; LS-24389; RS-Pen

(+-)-5-Ethyl-5-(1-methylbutyl)barbituric acid

(+-)-5-Ethyl-5-(1-methylbutyl)barbituric acid; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, (+-)-; 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-(1-meth

barb-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl), monosodium salt; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, monosodium salt; 5-Ethyl-5-(1-methylbutyl) barbituric acid sodium salt; 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-p

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, (+-)-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, calcium salt; 5-Ethyl-5-(sec-pentyl)barbituric acid, calcium salt; Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, calcium salt; Calcium nembutal; Calcium pentobarbital; EINECS 231-460-2; Insom-ra

371

5-24-09-00168 (Beilstein Handbook Reference)

5-ethyl-2-hydroxy-5-(1-methylbutyl)pyrimidine-4,6(1H,5H)-dione

5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)barbituric acid; 5-ethyl-5-(sec-pentyl)barbituric acid; Nembutal; Pentobarbital; Pentobarbitone

5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 76-74-4; C07422; Pentobarbital

5-Ethyl-5-(1-methylbutyl)barbituric acid

5-Ethyl-5-(1-methylbutyl)malonylurea

5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

5-Ethyl-5-(sec-pentyl)barbituric acid

5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

57-33-0 (mono-hydrochloride salt)

57-33-0; C07423; Pentobarbital sodium

76-74-4

76-74-4; D00499; Nembutal (TN); Pentobarbital (USP/INN)

AC1L1IUE

AC1Q2UJM

Aethaminalum

AKOS000277861

BAN

Barbituric acid, 5-ethyl-5-(1-methylbutyl)-

Barbituric acid, 5-ethyl-5-(1-methylbutyl)-, sodium salt, S(-)-; LS-24394; S(-)-5-Ethyl-5-(1-methylbutyl)barbituric acid sodium salt; S(-)-Pentobarbital sodium

Barbituric acid, 5-ethyl-5-(2-pentyl)-

Beuthanasia

BRN 0087067

BSPBio_003305

C07422

CCRIS 7089

CHEBI:102327

CHEBI:7983

CHEMBL448

CID4737

D00499

D02253; Pentobarbital calcium (JP16); Ravona (TN)

DAP000671

DB00312

DEA No. 2270

DivK1c_000992

Dorsital

EINECS 200-983-8

Etaminal

Ethaminal

Ethyl-propylmethylcarbinylbarbituric acid

Euthanase

Euthatal

FDA

HMS2094E21

HMS503G05

HSDB 3151

IDI1_000992

INN

JAN

KBio1_000992

KBio2_002266

KBio2_004834

KBio2_007402

KBio3_002807

KBioGR_001008

KBioSS_002267

LS-24385

Mebubarbital

Mebumal

MFCD00057561

MFCD00070198

MolPort-001-785-697

MolPort-003-666-760

NCGC00096074-01

NCGC00096074-02

Nebralin

Nembutal

Nembutal (TN)

Nembutal (VAN)

Nembutal Sodium

Neodorm

Neodorm (new)

Neodorm (VAN)

NINDS_000992

NSC 28708

NSC28708

Oprea1_143902

Oprea1_775730

Pentabarbital

Pentabarbital;Pentabarbitone;Pentobarbitone;Pentobarbiturate;Pentobarbituric acid;Sodium Pentobarbital

Pentabarbitone

Pentobarbital (BAN

Pentobarbital (FDA

Pentobarbital (USP/INN)

Pentobarbital (VAN)

Pentobarbital calcium

Pentobarbital sodium

Pentobarbital Sodium salt

Pentobarbital suppository dosage form

Pentobarbital [USP:INN]

Pentobarbital, Monosodium Salt

Pentobarbitale

Pentobarbitale [DCIT]

Pentobarbitalum

Pentobarbitalum [INN-Latin]

Pentobarbitone

Pentobarbitone (VAN)

Pentobarbiturate

Pentobarbituric acid

Rivadorm

Sagatal

sodium 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

Sodium Pentobarbital

SPBio_002201

SPECTRUM1900006

Spectrum2_001991

Spectrum3_001783

Spectrum4_000574

Spectrum5_001705

Spectrum_001783

UNII-I4744080IR

USP)

USP); Pentobarbital Calcium (JAN); Pentobarbital Sodium (FDA

WLN: T6VMVMV FHJ FY3&1 F2

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 1.21 -4.95 2 5 0 75 226.276 4 ↓
Hi High (pH 8-9.5) 1.34 -1.29 -36.4 1 5 -1 82 225.268 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.489 Bitter DB
ALOGPS_SOLUBILITY 8.64e-01 g/l DrugBank-approved
Therapy anesthetic SMDC MicroSource
PUBCHEM_PATENT_ID EP0043292A2; EP0061673A1; EP0064026A1; EP0111955A1; EP0135406A1; EP0148025A2; EP0148025B2; EP0150447A2; EP0156331A2; EP0196769A2; EP0196769B1; EP0214299A1; EP0214299B1; EP0227339A2; EP0298064A2; EP0309473B1; EP0319506A2; EP0319506B1; EP0352249A1; EP035224 IBM Patent Data
Patent Database Links EP1600169; EP1785145; EP1925314; EP1990639; US2007184076; US2007207222; US2007248660; US2007248677; US2007249735; US2007258894; US2007259043; WO2006016143; WO2007089745; WO2007103687; WO2007111958; WO2007112581; WO2007117565 ChEBI
UniProt Database Links SNX27_RAT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1700 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1700 0.50 Binding ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.