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n-pentanol - Compound Summary (CID 6276)

RN given refers to parent cpd


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH ICSC - NIOSH International Chemical Safety Cards

NJ-HSFS - New Jersey Material Data Safety Sheets

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

NTP DBS - Toxicological assay results

Household Products - Information on household products containing a chemical


Literature

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BioActivity Results:
Tested in BioAssays: All: 97   Active: 1   Inactive: 96
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1188 Source: EPA DSSTox
DSSTox (EPAFHM) EPA Fathead Minnow Acute Toxicity

AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

AID: 1477 Source: NCGC
qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia

AID: 1469 Source: NCGC
qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

more ...

Depositor-Supplied Synonyms: (Total: 59)
Display: Next 10 | All | Sort:


Properties Computed from Structure:
Molecular Weight88.14818 [g/mol]
Molecular FormulaC5H12O
XLogP31.6
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count3
Exact Mass88.088815
MonoIsotopic Mass88.088815
Topological Polar Surface Area20.2
Heavy Atom Count6
Formal Charge0
Complexity19.9
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: pentan-1-ol
Canonical SMILES: CCCCCO
InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChIKey: AMQJEAYHLZJPGS-UHFFFAOYSA-N


Compound Information:
CID 6276   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 5 Links

Similar Compounds: 25 Links
Similar Conformers: 161 Links    View Conformers


Substance Information:
Substances:
    All: 166 Links
    Same structure: 48 Links
    Mixture: 118 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   BindingDB ( 1 )
SID 49846417 - External ID: 22603
   CambridgeSoft Corporation ( 1 )
SID 7993262 - External ID: 7708
   ChEBI ( 1 )
SID 53801237 - External ID: CHEBI:44884
   DiscoveryGate ( 1 )
SID 8153956 - External ID: 6276
   DTP/NCI ( 1 )
SID 71795 - External ID: 5707
   LeadScope ( 1 )
SID 49855733 - External ID: LS-1604

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15321069 - External ID: 00074332

Metabolic Pathways: 1 Link
   BIND ( 1 )
SID 841530 - External ID: 1012

NIH Molecular Libraries: 1 Link
   NCGC ( 1 )
SID 17389644 - External ID: NCGC00091726-01

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3136122 - External ID: sGQ@@djuT@@
   MP Biomedicals ( 1 )
SID 51072290 - External ID: 211057
   NIST ( 1 )
SID 10327248 - External ID: 4084735043
   NIST Chemistry WebBook ( 1 )
SID 10533669 - External ID: 4084735043
   NMRShiftDB ( 1 )
SID 587828 - External ID: 10008652

Protein 3D Structures: 2 Links
   MMDB ( 1 )
SID 8025733 - External ID: 36646.4
   SMID ( 1 )
SID 8142743 - External ID: PE9

Substance Vendors: 27 Links
   ChemExper Chemical Directory ( 1 )
SID 3136122 - External ID: sGQ@@djuT@@
   ChemSpider ( 19 )   
   MP Biomedicals ( 1 )
SID 51072290 - External ID: 211057
   Sigma-Aldrich ( 5 )   
   ZINC ( 1 )
SID 12079672 - External ID: ZINC01687154

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 6912255 - External ID: 3969413
   ZINC ( 1 )
SID 12079672 - External ID: ZINC01687154

Toxicology: 6 Links
   ChemIDplus ( 2 )
SID 149209 - External ID: 000071410
SID 3739966 - External ID: 037411226
   EPA DSSTox ( 4 )
SID 48414933 - External ID: 21741
SID 48416768 - External ID: 26372
SID 48422183 - External ID: 30030
SID 48424432 - External ID: 32795

     

2D

3D

Compound ID6276
Molecular Weight88.14818 [g/mol]
Molecular FormulaC5H12O
XLogP31.6
H-Bond Donor1
H-Bond Acceptor1


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