UCSF

ZINC13545632

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 13 No

Popular Name: Barbital Barbital

Find On: PubMed — Wikipedia — Google

CAS Numbers: 144-02-5 , 57-44-3 , 99156-66-8 , [57-44-3]

Other Names:

barb-

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl- (9CI)

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, monosodium salt; 5,5-Diethylbarbituric acid sodium deriv; AI3-02728; Barbital Na; Barbital sodico [INN-Spanish]; Barbital sodique [INN-French]; Barbital sodium; Barbital sodium [INN]; Barbital sodium salt; B

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-; 5,5-Diethylbarbituric acid; AI3-02727; BRN 0163999; Barbital; Barbital (VAN); Barbital [INN:JAN]; Barbitale [DCIT]; Barbitalum [INN-Latin]; Barbitone; Barbitonum; Barbituric acid, 5,5-diethyl-; C8H12N2O3; CC

2,4,6(1H,3H,5H)-pyrimidinetrione; 5,5-diethylbarbituric acid; Barbital; Barbitone; DEBA; Veronal; diethylmalonyl urea

31995_FLUKA

31995_SIGMA

5,5-diethyl-1,3-diazinane-2,4,6-trione

5,5-diethyl-2,4,6(1h,3h,5h)-pyrimidinetrione

5,5-Diethylbarbituric acid

5,5-Diethylbarbituric acid sodium salt

5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione

5-24-09-00137 (Beilstein Handbook Reference)

57-44-3

57-44-3; Barbital (JP16/INN); Barbital (TN); D01740

57-44-3; barbital; barbitone; diemal; diethylmalonylurea; ethylbarbital; medinal; veronal

602

603

7979P

AC1L1DCX

AI3-02727

B0375_SIGMA

Barbital (BAN

Barbital (JP15/INN)

Barbital (TN)

Barbital (VAN)

Barbital Faes Brand

Barbital Sodium

Barbital Sodium salt

Barbital [INN:JAN]

Barbitale

Barbitale [DCIT]

Barbitalum

Barbitalum [INN-Latin]

Barbitone

Barbitonum

Barbituric acid, 5,5-diethyl-

BRN 0163999

C8H12N2O3

CCRIS 7420

CHEBI:102256

CHEBI:31252

CHEMBL444

CID2294

D001462

D01740

DAP001350

DB01483

DEA No. 2145

DEBA

Diemal

Diemalum

Diethylbarbitone

Diethylbarbituric acid

Diethylmalonylurea

Dormileno

Dormonal

EINECS 200-331-2

Ethylbarbital

Faes Brand of Barbital

Hypnogene

InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13

INN

INN); Barbital Sodium (INN

JAN

Kyselina 5,5-diethylbarbiturova

Kyselina 5,5-diethylbarbiturova [Czech]

LS-24148

Malonal

Medinal

MFCD00036203

MFCD00036212

MI

MolPort-001-783-065

MolPort-003-890-764

NCGC00159419-02

NCGC00159419-03

NF

NF); Barbital Sodium (INN

NF); Barbitone Sodium (BAN)

NSC 31352

NSC31352

Oprea1_012884

Oprea1_497227

Sedeval

Sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate

sodium 5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate

UNII-5WZ53ENE2P

Uronal

Veroletten

Verolettin

VERONAL

Vesperal

WLN: T6VMVMV FHJ F2 F2

ZINC13545632

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) 0.74 -0.67 -5.46 2 5 0 75 184.195 2 ↓
Mid Mid (pH 6-8) 0.04 -3.18 -35.95 1 5 -1 82 183.187 2 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.383 Bitter DB
Molecular_Solubility 1.433 Bitter DB
ALOGPS_SOLUBILITY 3.23e+00 g/l DrugBank-Street Drugs
UniProt Database Links AK1CD_MESAU; MORA_RABIT ChEBI
Therapy sedative SMDC Pharmakon
Patent Database Links US2004167358 ChEBI

Activity (Go SEA)

Rings

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

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