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4-chloroacetophenone - Compound Summary (CID 7467)


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

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EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


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BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1
BioActivity Summary: This Compound   with Similar Compounds

AID: 248 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice


Depositor-Supplied Synonyms: (Total: 35)
Display: Next 10 | All | Sort:
4-Chloroacetophenone
4'-Chloroacetophenone
p-Chloracetophenone
P-CHLOROACETOPHENONE
1-(4-Chlorophenyl)ethanone
p-Acetylchlorobenzene
Acetophenone, 4'-chloro-
4-Acetylchlorobenzene
Ethanone, 1-(4-chlorophenyl)-
USAF DO-1


Properties Computed from Structure:
Molecular Weight154.59358 [g/mol]
Molecular FormulaC8H7ClO
XLogP32.3
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count1
Tautomer Count2
Exact Mass154.018543
MonoIsotopic Mass154.018543
Topological Polar Surface Area17.1
Heavy Atom Count10
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 1-(4-chlorophenyl)ethanone
Canonical SMILES: CC(=O)C1=CC=C(C=C1)Cl
InChI: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N


Compound Information:
CID 7467   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links
Same, Any Tautomers: 4 Links

Similar Compounds: 591 Links
Similar Conformers: 4653 Links    View Conformers


Substance Information:
Substances:
    All: 28 Links
    Same structure: 22 Links
    Mixture: 6 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   DiscoveryGate ( 1 )
SID 8155043 - External ID: 7467
   DTP/NCI ( 1 )
SID 72110 - External ID: 6115
   LeadScope ( 1 )
SID 49968309 - External ID: LS-67261
   NIAID ( 1 )
SID 607381 - External ID: 017941

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56286100 - External ID: 16124

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14793893 - External ID: 00264408

Metabolic Pathways: 2 Links
   KEGG ( 1 )
SID 8873 - External ID: C06647
   UM-BBD ( 1 )
SID 14709062 - External ID: c0417

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3132351 - External ID: HeTH`ABHRYWZf`@f@@@
   ChemSynthesis ( 1 )
SID 56286100 - External ID: 16124
   MP Biomedicals ( 1 )
SID 51073265 - External ID: 210228
   NIST ( 1 )
SID 10412112 - External ID: 4240369149
   NIST Chemistry WebBook ( 1 )
SID 10539207 - External ID: 4240369149
   NMRShiftDB ( 1 )
SID 840514 - External ID: 20036207

Substance Vendors: 10 Links
   Ambinter ( 1 )
SID 48583221 - External ID: ST5213403
   ChemExper Chemical Directory ( 1 )
SID 3132351 - External ID: HeTH`ABHRYWZf`@f@@@
   ChemSpider ( 3 )
SID 35227090 - External ID: 13835126
SID 35239774 - External ID: 13848089
SID 36002390 - External ID: 15471650
   ChemSynthesis ( 1 )
SID 56286100 - External ID: 16124
   MP Biomedicals ( 1 )
SID 51073265 - External ID: 210228
   Sigma-Aldrich ( 2 )
SID 24853689 - External ID: 22850_FLUKA
SID 24892455 - External ID: C19708_ALDRICH
   ZINC ( 1 )
SID 12055746 - External ID: ZINC00896324

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 6111777 - External ID: 6519652
   ZINC ( 1 )
SID 12055746 - External ID: ZINC00896324

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 150538 - External ID: 000099912
     

2D

3D
Compound ID7467
Molecular Weight154.59358 [g/mol]
Molecular FormulaC8H7ClO
XLogP32.3
H-Bond Donor0
H-Bond Acceptor1


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