UCSF

ZINC00895145

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 8 No

Popular Name: Benzaldehyde Benzaldehyde

Find On: PubMed — Wikipedia — Google

CAS Numbers: 100-52-7 , 2043-61-0 , 55279-75-9 , 614-21-1

Other Names:

"Benzaldehyde, 98%"

100-52-7; Benzaldehyde (NF); D02314

100-52-7; benzaldehyde; benzanoaldehyde

100-52-7; Benzaldehyde; Benzoic aldehyde; C00261

15

2,3,4,5,6-Pentafluorobenzyl Chloroformate [53526-74-2]; (Pentafluorobenzyl chloroformate)

4-Formylpolystyrene

AI3-09931; Almond artificial essential oil; Artificial Bitter Almond Oil; Artificial essential oil of almond; Ben zoyl hydride; Benzaldehyde; Benzaldehyde (natural); Benzaldehyde FFC; Benzaldehyde [UN1990] [Class 9]; Benzaldehyde [USAN]; Benzene carbaldeh

Alfa,Alfa,Alfa-Trifluoroacetophenone [434-45-7]; (2,2,2-Trifluoroacetophenone)

Alfa,Alfa,Alfa-Trifluoroacetopheone [434-45-7]; (2,2,2-Trifluoroacetophenone)

Almond artificial essential oil; Artifical essential oil of almond; Artificial Almond Oil; Artificial bitter almond oil; Artificial essential oil of almond; Benzadehyde; Benzaldehyde; Benzaldehyde FFC; Benzanoaldehyde; Benzene carbaldehyde; Benzene carbox

Almond artificial essential oil;Artificial Almond Oil;Artificial bitter almond oil;Artificial essential oil of almond;Benzadehyde;Benzaldehyde FFC;Benzanoaldehyde;Benzene carbaldehyde;Benzene carboxaldehyde;Benzene methylal;Benzenecarbonal;Benzenecarboxal

Aromatic aldehyde; C00193

Artificial almond oil; Benzanoaldehyde; Benzene carbaldehyde; Benzene carboxaldehyde; Benzenecarbonal; Benzenecarboxaldehyde; Benzenemethylal; Benzoic acid aldehyde; Benzoic aldehyde; Benzylaldehyde; Ethereal oil of bitter almonds; Phenylformaldehyde; Phe

Benzaldehyde (NF)

Benzaldehyde on polystyrene, 0.8-1.5 mmol/g

Benzaldehyde with GC [100-52-7]

BENZALDEHYDE with GC; [100-52-7]

Benzaldehyde, 98%

Benzaldehyde, 98+%, pure

Benzaldehyde, 99+%

Benzaldehyde, 99.5+%, pure, redistilled, AcroSeal®

BENZOYLNITROMETHANE

CHEBI:3019; CHEBI:13875; CHEBI:22697

Cyclohexanecarboxaldehyde

Cyclohexanecarboxaldehyde, 97%

Hexahydrobenzaldehyde

M1

MFCD00001457

MFCD00003299

MFCD00801585

Pentafluoroethyl Phenyl Ketone [394-52-5]; (2,2,3,3,3-Pentafluoropropiophenone)

Phenyl methanal

Phenyl Trifluoroacetate [500-73-2]

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) 1.73 4.22 -6.49 0 1 0 17 106.124 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.561 Bitter DB
MP 26 °C Indofine
Melting_Point 26? Alfa-Aesar
Melting_Point 26° Alfa-Aesar
MP 56 TCI
Boiling_Point 161-163? Alfa-Aesar
Boiling_Point 161-163° Alfa-Aesar
Boiling_Point 178-179? Alfa-Aesar
Boiling_Point 178-179° Alfa-Aesar
BP 179 TCI
Melting_Point 34-35? Alfa-Aesar
Melting_Point 34-35° Alfa-Aesar
UniProt Database Links ADHN_RHOER; AHR_ECOLI; AKRC9_ARATH; AL1A2_CHICK; AL1A2_HUMAN; AL1A2_MOUSE; AL1A2_RAT; AL1A2_TAEGU; AL1A7_MOUSE; AL1A7_RAT; AL3B1_BOVIN; AL3B1_HUMAN; AL3B1_MOUSE; AL3B1_RAT; AL7A1_HUMAN; AL8A1_BOVIN; AL8A1_DANRE; AL8A1_HUMAN; ALDB_ECOLI; ALDH_GEOSE; ALDO1_ ChEBI
Patent Database Links EP0856512; EP0856515; EP0872466; EP0902003; EP0902022; EP0905257; EP0926147; EP0930311; EP0945452; EP0955291; EP0962459; EP0971025; EP0971027; EP0999209; EP1000937; EP1108710; EP1127875; EP1229029; EP1253152; EP1284266; EP1422218; EP1428831; EP1510510; EP ChEBI
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R36/37: Irritating to eyes and respiratory system. Acros Organics
Hazard XN: Harmful Acros Organics
MP ~26o C Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 3280 0.96 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 3920 0.95 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 3280 0.96 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 3920 0.95 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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

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