Showing metabocard for Ethoxyamine (MMDBc0031700)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:44:56 UTC
Update Date2022-08-31 18:23:35 UTC
Metabolite IDMMDBc0031700
Metabolite Identification
Common NameEthoxyamine
DescriptionEthoxyamine is a member of the chemical class known as Carbonyl Imides. These are organic compounds containing a carbonyl imide group (a carbon atom linked through a double bond to an oxygen atom, which is in turn linked to a nitrogen atom).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e44eb740>


  Mrv0541 08091208232D          

  5  3  0  0  0  0            999 V2000
   -1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e44eb740>

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3D SDF for #<Metabolite:0x00007f46e44eb740>

  Mrv0541 08091208232D          

  5  3  0  0  0  0            999 V2000
   -1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031700

> <DATABASE_NAME>
MIME

> <SMILES>
Cl.CCON

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO.ClH/c1-2-4-3;/h2-3H2,1H3;1H

> <INCHI_KEY>
NUXCOKIYARRTDC-UHFFFAOYSA-N

> <FORMULA>
C2H8ClNO

> <MOLECULAR_WEIGHT>
97.544

> <EXACT_MASS>
97.02944159

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.6838757480605295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-ethylhydroxylamine hydrochloride

> <JCHEM_LOGP>
-0.005727702333333418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.404654327123285

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
17.0796

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
O-ethylhydroxylamine hydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f46e44eb740>
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PDB for #<Metabolite:0x00007f46e44eb740>
HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4                                                            
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for #<Metabolite:0x00007f46e44eb740>
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SMILES for #<Metabolite:0x00007f46e44eb740>
Cl.CCON
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INCHI for #<Metabolite:0x00007f46e44eb740>
InChI=1S/C2H7NO.ClH/c1-2-4-3;/h2-3H2,1H3;1H
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SynonymsNot Available
Molecular FormulaC2H8ClNO
Average Mass97.544
Monoisotopic Mass97.02944159
IUPAC NameO-ethylhydroxylamine hydrochloride
Traditional NameO-ethylhydroxylamine hydrochloride
CAS Registry Number188720-08-3
SMILES
Cl.CCON
InChI Identifier
InChI=1S/C2H7NO.ClH/c1-2-4-3;/h2-3H2,1H3;1H
InChI KeyNUXCOKIYARRTDC-UHFFFAOYSA-N