Np mrd loader

Showing NP-Card for ethyl 2,2,2-tribromoacetate (NP0190924)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-04 07:41:41 UTC
Updated at2022-09-04 07:41:41 UTC
NP-MRD IDNP0190924
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl 2,2,2-tribromoacetate
DescriptionEthyl 2,2,2-tribromoacetate belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom. ethyl 2,2,2-tribromoacetate is found in Asparagopsis armata. Ethyl 2,2,2-tribromoacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0190924 (ethyl 2,2,2-tribromoacetate)


  Mrv1533004171517302D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
Download

3D MOL for NP0190924 (ethyl 2,2,2-tribromoacetate)

Download
3D SDF for NP0190924 (ethyl 2,2,2-tribromoacetate)

  Mrv1533004171517302D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(Br)(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

> <INCHI_KEY>
ZZUKBDJWZXVOQG-UHFFFAOYSA-N

> <FORMULA>
C4H5Br3O2

> <MOLECULAR_WEIGHT>
324.794

> <EXACT_MASS>
321.783968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
18.565689673110327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2,2,2-tribromoacetate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.4828632216666664

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.508838380986473

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.1015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2,2,2-tribromoacetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0190924 (ethyl 2,2,2-tribromoacetate)
Download
PDB for NP0190924 (ethyl 2,2,2-tribromoacetate)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       1.540   1.540   0.000  0.00  0.00          Br+0
HETATM    8 Br   UNK     0       3.080  -0.000   0.000  0.00  0.00          Br+0
HETATM    9 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0190924 (ethyl 2,2,2-tribromoacetate)
Download
SMILES for NP0190924 (ethyl 2,2,2-tribromoacetate)
CCOC(=O)C(Br)(Br)Br
Download
INCHI for NP0190924 (ethyl 2,2,2-tribromoacetate)
InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 2,2,2-tribromoacetic acidGenerator
Ethyl tribromoacetic acidGenerator
Chemical FormulaC4H5Br3O2
Average Mass324.7940 Da
Monoisotopic Mass321.78397 Da
IUPAC Nameethyl 2,2,2-tribromoacetate
Traditional Nameethyl 2,2,2-tribromoacetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(Br)(Br)Br
InChI Identifier
InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChI KeyZZUKBDJWZXVOQG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asparagopsis armataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAlpha-halocarboxylic acids and derivatives  
Direct ParentAlpha-halocarboxylic acid derivatives  
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid derivative
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Carbonyl group
    • 

  • Alkyl halide
    • 

  • Alkyl bromide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.08ALOGPS
logP2.48ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability18.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521909  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]