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Neroline - Compound Summary (CID 7129)


BioActivity Results:
Tested in BioAssays: All: 7   Inactive: 7
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

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

more ...

Depositor-Supplied Synonyms: (Total: 36)
Display: Next 10 | All | Sort:
Neroline
Bromelia
Nerolin
Nerolin new
Nerolin II
Bromelia (compound)
Naphthalene, 2-ethoxy-
Nerolin bromelia
Ethyl 2-naphthyl ether
Nerolin (new)


Properties Computed from Structure:
Molecular Weight172.22308 [g/mol]
Molecular FormulaC12H12O
XLogP33.8
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count2
Exact Mass172.088815
MonoIsotopic Mass172.088815
Topological Polar Surface Area9.2
Heavy Atom Count13
Formal Charge0
Complexity155
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: 2-ethoxynaphthalene
Canonical SMILES: CCOC1=CC2=CC=CC=C2C=C1
InChI: InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
InChIKey: GUMOJENFFHZAFP-UHFFFAOYSA-N


Compound Information:
CID 7129   
Create Date: 2005-03-26


Similar Compounds: 965 Links
Similar Conformers: 7079 Links    View Conformers


Substance Information:
Substances:
    All: 17 Links
    Same structure: 16 Links
    Mixture: 1 Link

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8154725 - External ID: 7129
   DTP/NCI ( 1 )
SID 68133 - External ID: 1319
   LeadScope ( 1 )
SID 49856843 - External ID: LS-2974

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 16020484 - External ID: 01410939

Physical Properties: 3 Links
   MP Biomedicals ( 1 )
SID 56368072 - External ID: 202341
   NIST ( 1 )
SID 10415521 - External ID: 1325813990
   NIST Chemistry WebBook ( 1 )
SID 10538214 - External ID: 1325813990

Substance Vendors: 8 Links
   Ambinter ( 1 )
SID 48505622 - External ID: ST5405904
   ChemSpider ( 3 )
SID 45117791 - External ID: 14120819
SID 33167233 - External ID: 14797413
SID 29226032 - External ID: 6862
   MP Biomedicals ( 1 )
SID 56368072 - External ID: 202341
   Sigma-Aldrich ( 2 )
SID 24845750 - External ID: 04530_FLUKA
SID 24901315 - External ID: W276804_ALDRICH
   ZINC ( 1 )
SID 12076740 - External ID: ZINC01591842

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 4659915 - External ID: 6529831
   ZINC ( 1 )
SID 12076740 - External ID: ZINC01591842

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 150166 - External ID: 000093185
     

2D

3D
Compound ID7129
Molecular Weight172.22308 [g/mol]
Molecular FormulaC12H12O
XLogP33.8
H-Bond Donor0
H-Bond Acceptor1


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