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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015506

Secondary Accession Numbers

HMDB15506

Metabolite Identification

Common Name

Phenazopyridine

Description

Phenazopyridine is only found in individuals that have used or taken this drug. It is a local anesthetic that has been used in urinary tract disorders. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. [PubChem]Phenazopyridine's mechanism of action is not well known, and only basic information on its interaction with the body is available. It is known that the chemical has a direct topical analgesic effect on the mucosa lining of the urinary tract.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1438
  Mrv0541 02231215292D          

 16 17  0  0  0  0            999 V2000
    5.2223   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015506

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+

> <INCHI_KEY>
QPFYXYFORQJZEC-FOCLMDBBSA-N

> <FORMULA>
C11H11N5

> <MOLECULAR_WEIGHT>
213.2385

> <EXACT_MASS>
213.101445377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659586486963597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.692530214333334

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.84872402921682

> <JCHEM_PKA_STRONGEST_BASIC>
6.85724399897472

> <JCHEM_POLAR_SURFACE_AREA>
89.64999999999999

> <JCHEM_REFRACTIVITY>
68.24790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenazopyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1438                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       9.748  -3.373   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       7.081  -0.293   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       7.081   1.247   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.081  -3.373   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      12.416  -3.373   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.415  -1.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -2.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748  -0.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082  -1.063   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.082  -2.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   2.017   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   1.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747   3.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   2.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   4.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080   3.557   0.000  0.00  0.00           C+0
CONECT    1    7   10                                                       
CONECT    2    3    6                                                       
CONECT    3    2   11                                                       
CONECT    4    7                                                            
CONECT    5   10                                                            
CONECT    6    2    7    8                                                  
CONECT    7    1    4    6                                                  
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    5    9                                                  
CONECT   11    3   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0015506
HETATM    1  N1  UNL     1      -5.496  -0.374   0.061  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.090  -0.243  -0.104  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.285  -1.311  -0.443  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.917  -1.189  -0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.344   0.029  -0.422  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.070   0.185  -0.582  1.00  0.00           N  
HETATM    7  N3  UNL     1       0.825  -0.279   0.308  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.251  -0.186   0.260  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.964  -1.367   0.179  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.340  -1.332   0.131  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.973  -0.085   0.165  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.239   1.070   0.245  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.882   1.033   0.293  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.144   1.094  -0.084  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.528   2.357   0.103  1.00  0.00           N  
HETATM   16  N5  UNL     1      -3.469   0.953   0.068  1.00  0.00           N  
HETATM   17  H1  UNL     1      -5.910  -1.298   0.311  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.146   0.423  -0.058  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.766  -2.270  -0.583  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.324  -2.064  -0.873  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.481  -2.333   0.152  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.924  -2.238   0.067  1.00  0.00           H  
HETATM   23  H7  UNL     1       6.066  -0.099   0.124  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.751   2.016   0.270  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.281   1.913   0.356  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.140   2.590   1.035  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.489   3.005  -0.713  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   14
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15   16   16
CONECT   15   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Phenylazo)-2,6-pyridinediamine	Kegg
Fenazopiridina	Kegg
Pyridacil	HMDB

Chemical Formula

C₁₁H₁₁N₅

Average Molecular Weight

213.2385

Monoisotopic Molecular Weight

213.101445377

IUPAC Name

3-[(E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine

Traditional Name

phenazopyridine

CAS Registry Number

94-78-0

SMILES

NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+

InChI Key

QPFYXYFORQJZEC-FOCLMDBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Aminopyridine
Dihydropyridine
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Imidolactam
Heteroaromatic compound
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Primary amine
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 °C	Not Available
Boiling Point	240.00 to 241.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.2 g/L	Not Available
LogP	5.301 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	147.786	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000949

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.69	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	18.85	ChemAxon
pKa (Strongest Basic)	6.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.25 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.701	30932474
DeepCCS	[M-H]-	149.306	30932474
DeepCCS	[M-2H]-	182.358	30932474
DeepCCS	[M+Na]+	157.649	30932474
AllCCS	[M+H]+	148.0	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenazopyridine	NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1	3321.9	Standard polar	33892256
Phenazopyridine	NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1	2343.7	Standard non polar	33892256
Phenazopyridine	NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1	2419.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenazopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	2429.6	Semi standard non polar	33892256
Phenazopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	2396.2	Standard non polar	33892256
Phenazopyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	3583.3	Standard polar	33892256
Phenazopyridine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	2425.0	Semi standard non polar	33892256
Phenazopyridine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	2368.8	Standard non polar	33892256
Phenazopyridine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	3461.2	Standard polar	33892256
Phenazopyridine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C)=N1	2495.4	Semi standard non polar	33892256
Phenazopyridine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C)=N1	2535.9	Standard non polar	33892256
Phenazopyridine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C)=N1	3268.0	Standard polar	33892256
Phenazopyridine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C	2310.1	Semi standard non polar	33892256
Phenazopyridine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C	2425.6	Standard non polar	33892256
Phenazopyridine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C	3504.8	Standard polar	33892256
Phenazopyridine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C	2324.0	Semi standard non polar	33892256
Phenazopyridine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C	2445.9	Standard non polar	33892256
Phenazopyridine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C	3301.4	Standard polar	33892256
Phenazopyridine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	2381.9	Semi standard non polar	33892256
Phenazopyridine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	2475.0	Standard non polar	33892256
Phenazopyridine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	3126.2	Standard polar	33892256
Phenazopyridine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2428.1	Semi standard non polar	33892256
Phenazopyridine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2470.6	Standard non polar	33892256
Phenazopyridine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3040.1	Standard polar	33892256
Phenazopyridine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2385.6	Semi standard non polar	33892256
Phenazopyridine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2434.0	Standard non polar	33892256
Phenazopyridine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2904.2	Standard polar	33892256
Phenazopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	2631.6	Semi standard non polar	33892256
Phenazopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	2577.6	Standard non polar	33892256
Phenazopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1	3674.0	Standard polar	33892256
Phenazopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	2592.0	Semi standard non polar	33892256
Phenazopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	2549.8	Standard non polar	33892256
Phenazopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=CC=C1/N=N/C1=CC=CC=C1	3542.2	Standard polar	33892256
Phenazopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=N1	2833.6	Semi standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=N1	2900.6	Standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=N1	3408.9	Standard polar	33892256
Phenazopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C(C)(C)C	2699.4	Semi standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C(C)(C)C	2860.2	Standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1)[Si](C)(C)C(C)(C)C	3565.2	Standard polar	33892256
Phenazopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2680.4	Semi standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2878.0	Standard non polar	33892256
Phenazopyridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=CC=C1/N=N/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3362.2	Standard polar	33892256
Phenazopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	2872.5	Semi standard non polar	33892256
Phenazopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	3122.1	Standard non polar	33892256
Phenazopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1/N=N/C1=CC=CC=C1	3340.3	Standard polar	33892256
Phenazopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2945.3	Semi standard non polar	33892256
Phenazopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3154.3	Standard non polar	33892256
Phenazopyridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3276.1	Standard polar	33892256
Phenazopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2998.1	Semi standard non polar	33892256
Phenazopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3347.4	Standard non polar	33892256
Phenazopyridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(/N=N/C2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3220.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenazopyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-090a-2910000000-d9ed55f7a6e317efe172	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenazopyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenazopyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-QQ , positive-QTOF	splash10-03di-3790000000-b512b9204606a7555a5b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-QQ , positive-QTOF	splash10-03di-2970000000-0b1e342d0932d1b1e514	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-QQ , positive-QTOF	splash10-05fr-4900000000-ca0b4addc8cef352136e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-QQ , positive-QTOF	splash10-053r-9600000000-3269efb012d6f568ca89	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-QQ , positive-QTOF	splash10-003r-9100000000-82c1432637ce4b1cf4f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazopyridine LC-ESI-IT , positive-QTOF	splash10-05vk-3920000000-53a0d95ed732abd389e7	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 10V, Positive-QTOF	splash10-03di-1290000000-2b7c613e7803cdc27a9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 20V, Positive-QTOF	splash10-03dj-5890000000-d9a454007e96e4b89b29	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 40V, Positive-QTOF	splash10-00kf-9200000000-fdbf18b7b730d4582746	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 10V, Negative-QTOF	splash10-03di-2290000000-401556bb3c3ea86e2282	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 20V, Negative-QTOF	splash10-03kc-5960000000-2d0e0d936cb6b59301c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 40V, Negative-QTOF	splash10-0006-9200000000-4cbbd556449aafe83cba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 10V, Positive-QTOF	splash10-03di-0090000000-36fa26cf92b7f44a3ce6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 20V, Positive-QTOF	splash10-03di-0190000000-ae69ddf6f699b7f276b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 40V, Positive-QTOF	splash10-01di-7900000000-29cf686a8c802275194d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 10V, Negative-QTOF	splash10-03di-0090000000-30d0b34fa4acc6bca290	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 20V, Negative-QTOF	splash10-03di-0690000000-6544fbf31bee0d9145af	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenazopyridine 40V, Negative-QTOF	splash10-0006-9300000000-eb0884bec9d838ae2220	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01438	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01438	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01438

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4592

KEGG Compound ID

C07429

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenazopyridine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

331062

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1447201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Sodium channel protein type 1 subunit alpha

General function:: Involved in ion channel activity
Specific function:: Mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which Na(+) ions may pass in accordance with their electrochemical gradient
Gene Name:: SCN1A
Uniprot ID:: P35498
Molecular weight:: 228969.5

References

Ragsdale DS, McPhee JC, Scheuer T, Catterall WA: Common molecular determinants of local anesthetic, antiarrhythmic, and anticonvulsant block of voltage-gated Na+ channels. Proc Natl Acad Sci U S A. 1996 Aug 20;93(17):9270-5. [PubMed:8799190 ]
Aizawa N, Wyndaele JJ: Effects of phenazopyridine on rat bladder primary afferent activity, and comparison with lidocaine and acetaminophen. Neurourol Urodyn. 2010 Nov;29(8):1445-50. doi: 10.1002/nau.20886. [PubMed:20976818 ]

Showing metabocard for Phenazopyridine (HMDB0015506)

MOL for HMDB0015506 (Phenazopyridine)

3D MOL for HMDB0015506 (Phenazopyridine)

3D SDF for HMDB0015506 (Phenazopyridine)

3D-SDF for HMDB0015506 (Phenazopyridine)

PDB for HMDB0015506 (Phenazopyridine)

3D PDB for HMDB0015506 (Phenazopyridine)

SMILES for HMDB0015506 (Phenazopyridine)

INCHI for HMDB0015506 (Phenazopyridine)

Structure for HMDB0015506 (Phenazopyridine)

3D Structure for HMDB0015506 (Phenazopyridine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References