UCSF

ZINC00896628

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 9 Yes

Popular Name: Acetophenone Acetophenone

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 103-84-4 , 10383-88-7 , 4383-15-7 , 823-76-7 , 98-86-2 , [98-86-2]

Other Names:

"Acetophenone, 98%"

1-Cyclohexylethan-1-one

1-Phenyl-1-ethanone; 1-Phenylethanone; 1,3-Diphenyl-2-propen-1-one; Acetophenone; Acetylbenzene; Acetylbenzol; alpha-Acetophenone; Benzene, acetyl-; Benzoyl methide; Benzylideneacetophenone; Chalcone; Ethanone, 1-phenyl-; Hypnone; Ketone, methyl phenyl-

1-Phenyl-1-ethanone; 1-Phenylethanone; ACETOPHENONE; AI3-00575; Acetofenon [Czech]; Acetophenon; Acetylbenzene; Acetylbenzol; Benzene, acetyl-; Benzoyl methide; Benzoylmethide; Ethanone, 1-phenyl-; Hypnone; Ketone, methyl phenyl; Methyl phenyl ketone; NSC

1-Phenyl-1-ethanone; 1-Phenylethanone; AI3-00575; Acetofenon [Czech]; Acetophenon; Acetophenone; Acetylbenzene; Acetylbenzol; Benzene, acetyl-; Benzoyl methide; Benzoylmethide; C8H8O; CCRIS 1341; EINECS 202-708-7; Ethanone, 1-phenyl-; FEMA No. 2009; FEMA

1-Phenyl-1-ethanone;1-Phenyl-Ethanone;1-Phenylethan-1-one;1-Phenylethanone;1-Phenylethanone (acetophenone);1-Phenylethanone, 9CI;Acetofenon;Acetophenon;Acetyl-Benzene;Acetylbenzene;Acetylbenzol;alpha-Acetophenone;Benzoyl methide;Benzoylmethide;Dymex;FEMA

1-phenylethanone

1-Phenylethanone; 98-86-2; Acetophenone; Acetylbenzene; C07113; Methyl phenyl ketone; Phenyl methyl ketone

1-phenylethenol

713

98-86-2; PHENYL; acetophenone; methylphenylketone; phenylmethylketone

Acetophenone, 98%, extra pure

Acetophenone, 99%

Acetophenone-carbonyl-13c

acetophenone; benzoyl methide

Acetophenone;Hypnone

Acetylcyclohexane

Benzenemethanol, alpha-methylene- (9CI)

CHEBI:40490; CHEBI:2403; CHEBI:22186

Cyclohexyl methyl ketone

Cyclohexyl methyl ketone, 95%

ethanone, 1-phenyl-

Ethanone, 1-phenyl- (9CI)

Hexahydroacetophenone

Methyl phenyl ketone

MFCD00008724

MFCD00040418

MFCD00064443

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) 1.84 4.98 -6.98 0 1 0 17 120.151 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.854 Bitter DB
Melting_Point 34? Alfa-Aesar
Melting_Point 34° Alfa-Aesar
ALOGPS_SOLUBILITY 1.36e+00 g/l DrugBank-experimental
Boiling_Point 181-183? Alfa-Aesar
Boiling_Point 181-183° Alfa-Aesar
Melting_Point 19-20? Alfa-Aesar
MP 19-20° Oakwood Chemical
Mp [°C] 19.6 Acros Organics
Boiling_Point 201-203? Alfa-Aesar
Boiling_Point 201-203° Alfa-Aesar
BP [°C] 202 Acros Organics
BP 202° Oakwood Chemical
Purity 99% Fluorochem
UniProt Database Links APCA_AROAE; APCB_AROAE; APCC_AROAE; APCD_AROAE; APCE_AROAE; HAPMO_PSEFL; OR10A_DROME; OR43A_DROME; OR67A_DROME; PED_AROAE ChEBI
Patent Database Links EP0819683; EP0949243; EP1072599; EP1072600; EP1110955; EP1125937; EP1219625; EP1247655; EP1288275; EP1367045; EP1403709; EP1552814; EP1736475; EP1767185; EP1783115; EP1857436; EP1884251; EP1889829; EP1980248; EP1990639; US2001014448; US2003004346; US20031 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective glov Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36: Irritating to eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Mycothiol-dependent detoxification

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

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