NP-MRD: Showing NP-Card for Sodium (4-methoxybenzoyloxy)acetate (NP0333918)

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Record Information

Version

2.0

Created at

2024-09-09 21:15:42 UTC

Updated at

2024-09-09 21:15:42 UTC

NP-MRD ID

NP0333918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium (4-methoxybenzoyloxy)acetate

Description

It is used as a food additive.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513502D          

 16 15  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  CHG  2  12  -1  16   1
M  END
> <DATABASE_ID>
NP0333918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].COC1=CC=C(C=C1)C(=O)OCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1

> <INCHI_KEY>
DCRRSNRLZYMWBH-UHFFFAOYSA-M

> <FORMULA>
C10H9NaO5

> <MOLECULAR_WEIGHT>
232.167

> <EXACT_MASS>
232.03476767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.823537065946653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(4-methoxybenzoyloxy)acetate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.2970348226666668

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9000067352083496

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842187147267284

> <JCHEM_POLAR_SURFACE_AREA>
75.66

> <JCHEM_REFRACTIVITY>
61.46820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(4-methoxybenzoyloxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   16 Na   UNK     0      -5.335   6.160   0.000  0.00  0.00          Na+1
CONECT    1   14                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   15                                                       
CONECT    7    2    3   10                                                  
CONECT    8    4    5   14                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7   13   15                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    1    8                                                       
CONECT   15    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Sodium (4-methoxybenzoyloxy)acetic acid	Generator

Chemical Formula

C₁₀H₉NaO₅

Average Mass

232.1670 Da

Monoisotopic Mass

232.03477 Da

IUPAC Name

sodium 2-(4-methoxybenzoyloxy)acetate

Traditional Name

sodium 2-(4-methoxybenzoyloxy)acetate

CAS Registry Number

Not Available

SMILES

[Na+].COC1=CC=C(C=C1)C(=O)OCC([O-])=O

InChI Identifier

InChI=1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1

InChI Key

DCRRSNRLZYMWBH-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid salt
Organic alkali metal salt
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic salt
Carbonyl group
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.32	ALOGPS
logP	1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.47 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010272

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56844155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium (4-methoxybenzoyloxy)acetate (NP0333918)

MOL for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

3D MOL for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

3D SDF for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

3D-SDF for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

PDB for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

3D PDB for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

SMILES for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

INCHI for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

Structure for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)

3D Structure for NP0333918 (Sodium (4-methoxybenzoyloxy)acetate)