UCSF

ZINC00896404

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 9 No

Popular Name: p-Tolualdehyde p-Tolualdehyde

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CAS Numbers: 104-87-0 , 123-11-5 , 401892-84-0 , [104-87-0]

Other Names:

"p-Tolualdehyde, 98%"

1-[4-(Trifluoromethyl)Benzoyl]Dimethylsulfone (1-4[-Trifuoromethyl)fluorophenyl]-2-(methylsulfonyl)ethanone)

104-87-0; 4-Methylbenzaldehyde; 4-Toluylaldehyde; C06758; p-Formyltoluene; p-Methylbenzaldehyde; p-Tolualdehyde

2,2,2-Trifluoro-4'-(Trifluoromethyl)Acetophenone [74853-66-0]

4'-(Trifluoromethoxy)Acetophenone [85013-98-5]

4'-(Trifluoromethyl)Acetophenone [709-63-7]; (4-Acetylbenzofluoride)

4'-(Trifluoromethyl)Propiophenone [711-33-1]

4-(Difluoromethoxy)Benzaldehyde [73960-07-3]

4-(Pentafluorothio)benzaldehyde, 97%

4-(Trifluoroacetyl)Toluene [394-59-2]

4-(Trifluoromethoxy)Benzaldehyde [659-28-9]

4-(Trifluoromethoxy)Benzamide[456-71-3]

4-(Trifluoromethoxy)Benzoic Acid Hydrazide [175277-18-6]

4-(Trifluoromethoxy)Benzoyl Acetonitrile [122454-46-0]

4-(Trifluoromethyl)Benzaldehyde [455-19-6]; (Alfa,Alfa,Alfa-Trifluoro-p-tolualdehyde)

4-(Trifluoromethyl)Benzamide [1891-90-3]

4-(Trifluoromethyl)benzoic Acid Hydrazide [339-59-3]

4-(Trifluoromethylthio)Benzaldehyde [4021-50-5]

4-Methoxybenzaldehyde

4-Methoxybenzaldhyde

4-Methyl-Benzaldehyde;4-Tolualdehyde;4-Toluylaldehyde;P-Formyltoluene;P-Methylbenzaldehyde;p-Tolualdehyde;p-Toluic aldehyde;P-Toluylaldehyde;P-Tolylaldehyde;Para-methylbenzaldehyde;Para-tolualdehyde;Para-toluyl aldehyde;Paratolualdehyde;PTAL

4-Methylbenzaldehyde

4-Methylbenzaldehyde 97%

4-Methylbenzaldehyde; 4-Tolualdehyde; 4-Toluylaldehyde; Benzaldehyde, 4-methyl-; bmse000527; p-Formyltoluene; p-Methylbenzaldehyde; p-Tolualdehyde; p-Toluylaldehyde; p-Tolylaldehyde; para-Methylbenzaldehyde; para-Tolualdehyde; para-Toluyl aldehyde

4-Methylbenzaldehyde; 4-Tolualdehyde; AI3-24380; Benzaldehyde, 4-methyl-; CCRIS 2942; EINECS 203-246-9; FEMA No. 3068; HSDB 5361; LS-25098; NSC 2224; p-Formyltoluene; p-Methylbenzaldehyde; p-Tolualdehyde; p-Toluylaldehyde; p-Tolylaldehyde; para-Methylbenz

4-methylbenzaldehyde; 4-tolualdehyde; CPD-8773; p-4-methylbenzaldehyde; p-tolualdehyde; p-toluylaldehyde; para-tolualdehyde

4-Methylbenzaldehyde; 4-Tolualdehyde; PTAL; Paratolualdehyde; p-Toluylaldehyde; p-Tolylaldehyde; para-Methylbenzaldehyde; para-Tolualdehyde; para-Toluyl aldehyde

4-Tolualdehyde

4-Toluicaldehyde

Benzaldehyde, methyl-; EINECS 215-615-1; FEMA No. 3068; FEMA Number 3068 / tolualdehyde, mixed isomers/; HSDB 5821; LS-2404; Methylbenzaldehyde; Tolualdehyde; Tolualdehyde, mixed o-, m-, p-; Tolualdehydes (mixed o,m,p); Toluenecarboxaldehyde; Tolyl aldehy

CHEBI:10632; CHEBI:25831

Methyl 4-(Trifluoromethyl)Benzoyl Acetate [212755-76-5]

Methyl-4-(Trifluoromethoxy)Benzoate [780-31-4]

MFCD00006954

MFCD03788518

p-Tolualdehyde, 97%

p-Tolualdehyde, 98%

p-Tolualdehyde, 99+%

S-(Trifluoroacetyl)-4-Mercaptotoluene

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) 2.18 1.93 -6.42 0 1 0 17 120.151 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 6 Acros Organics
Melting_Point 6? Alfa-Aesar
Melting_Point 6° Alfa-Aesar
BP 204 TCI
BP [°C] 204 - 205 Acros Organics
Boiling_Point 204? Alfa-Aesar
Boiling_Point 204° Alfa-Aesar
Purity 95% Fluorochem
Purity 97% APIChem
Purity 98% Fluorochem
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
P phrase P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing Acros Organics
P phrase P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R36/38: Irritating to eyes and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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 4680 0.83 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 4880 0.83 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 4680 0.83 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 4880 0.83 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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