UCSF

ZINC00000076

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 Yes

Popular Name: Benzoin Benzoin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119-52-8 , 119-53-9 , 22499-12-3 , 27761-02-0 , 3524-62-7 , 574-09-4 , 579-44-2 , 5928-67-6 , 6652-28-4 , 9000-72-0

Other Names:

"Benzoin, 98%"

α-Hydroxy-α-phenylacetophenone; 2-Hydroxy-1, 2-diphenylethanone; 2-Hydroxy-1,2-diphenylethan-1-on; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Acetophenone, 2-hydroxy-2-phenyl-; alpha-Hydroxy-alpha-phenylacetophenone; alpha

(+-)-Benzoin; (1)-2-Hydroxy-1,2-diphenylethan-1-one; 2-Hydroxy-1,2-diphenylethanone; 2-hydroxy-2-phenylacetophenone; AI3-00851; Acetophenone, 2-hydroxy-2-phenyl-; Alpha-hydroxy-a-phenylacetophenone; Alpha-hydroxybenzyl phenyl ketone; BRN 0391839; Benzoin

(+-)-Benzoin; (1)-2-Hydroxy-1,2-diphenylethan-1-one; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; AI3-00851; Acetophenone, 2-hydroxy-2-phenyl-; BRN 0391839; Benzoin; Benzoin (VAN); Benzoin extract (resinoid); Benzoylphenylcarbinol; Bitt

(+-)-Benzoin;(RS)-Benzoin;2-Hydroxy-1,2-diphenylethanone, 9CI;2-Hydroxy-2-phenyl-Acetophenone;2-Hydroxy-2-phenylacetophenone;a-Hydroxybenzyl phenyl ketone;alpha -Hydroxy-alpha -phenylacetophenone;alpha -Hydroxybenzyl phenyl ketone;alpha-Hydroxy-a-phenylac

(S)-(+)-benzoin

(S)-(+)-benzoin; (S)-benzoin

(S)-benzoin

(S)-Benzoin; C20227

119-53-9; 2-Hydroxy-1,2-diphenylethanone; Benzoin; Benzoin tincture; C01408

119-53-9; 2-Hydroxy-1,2-diphenylethanone; CPD-647; benzoin

2,2'-Thenoin

2,2'-Thenoin, 97%

2-Hydroxy-1,2-di-2-thienylethanone

2-hydroxy-1,2-diphenylethan-1-one

2-hydroxy-1,2-diphenylethanone

2-Hydroxy-2-phenylacetophenone

2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol; Hydroxy-2-phenyl acetophenone; PhCH(OH)COPh; PhCOCH(OH)Ph; Phenyl-alpha-hydroxybenzyl ketone; Phenylbenzoyl carbinol; alpha-Hydroxy-alpha-phenylacetophenone; alpha-Hydroxybenzyl phenyl ketone; alpha-h

37

4,4'-Dimethoxybenzoin

alpha-Hydroxy 2-thenyl 2-thienyl ketone

Anisoin

Anisoin, 97%

Benzoin (JAN

Benzoin Ethyl Ether

Benzoin Isobutyl Ether

Benzoin Isopropyl Ether

Benzoin Methyl Ether

Benzoin Zone Refined (number of passes:40)

Benzoin, 98%

Benzoin, 99%

benzoinisobutylether

benzoinisopropylether

CHEBI:3031; CHEBI:13880; CHEBI:22724

DL-Benzoin

DNC005432

Ethanone,2-hydroxy-1,2-diphenyl-, (2S)-

MFCD00004496

MFCD00008411

MFCD00022505

MFCD00064252

USP); Benzoin Tincture (JAN)

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) 2.27 6.57 -8.15 1 2 0 37 212.248 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.55 Bitter DB
Melting_Point 104-107? Alfa-Aesar
Melting_Point 104-107° Alfa-Aesar
Melting_Point 110-114? Alfa-Aesar
Melting_Point 110-114° Alfa-Aesar
Melting_Point 131-136? Alfa-Aesar
Melting_Point 131-136° Alfa-Aesar
Mp [°C] 133 - 137 Acros Organics
MP 134 TCI
MP 135 TCI
MP 135 - 137 Enamine Building Blocks
MP 135...137 Enamine Building Blocks
BP [°C] 194 (p=12 torr) Acros Organics
Boiling_Point 334-344? Alfa-Aesar
Boiling_Point 334-344° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
Patent Database Links EP1666027; EP1676635; EP1695742; EP1752131; US2001005509; US2005090652; US2005227299; US2007180630 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
UniProt Database Links SPRE_MERUN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 7250 0.45 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2670 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 7210 0.45 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 2220 0.49 Binding ≤ 10μM

Rings

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