Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014836

Secondary Accession Numbers

HMDB14836

Metabolite Identification

Common Name

Nitrofurantoin

Description

A bacteriostatic or bactericidal agent depending on the concentration and susceptibility of the infecting organism. Nitrofurantoin is active against some gram positive organisms such as S. aureus, S. epidermidis, S. saprophyticus, Enterococcus faecalis, S. agalactiae, group D streptococci, viridians streptococci and Corynebacterium. Its spectrum of activity against gram negative organisms includes E. coli, Enterobacter, Neisseria, Salmonella and Shigella. It may be used as an alternative to trimethoprim/sulfamethoxazole for treating urinary tract infections though it may be less effective at eradicating vaginal bacteria. May also be used in females as prophylaxis against recurrent cystitis related to coitus. Nitrofurantoin is highly stable to the development of bacterial resistance, a property thought to be due to its multiplicity of mechanisms of action.

Structure

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

698
  Mrv0541 02231214562D          

 17 18  0  0  0  0            999 V2000
    5.2848    1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929    1.4814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1423    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.7277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
HMDB0014836

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-

> <INCHI_KEY>
NXFQHRVNIOXGAQ-OQFOIZHKSA-N

> <FORMULA>
C8H6N4O5

> <MOLECULAR_WEIGHT>
238.157

> <EXACT_MASS>
238.033819322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.752422612585807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2214499923333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.889070784163966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233153976788628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.227684112293222

> <JCHEM_POLAR_SURFACE_AREA>
120.72999999999999

> <JCHEM_REFRACTIVITY>
53.11409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurantoin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 698                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.865   2.342   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.466  -3.440   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080  -0.254   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.053   2.765   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      13.332   0.112   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.791   0.175   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       5.021  -2.194   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       5.791   1.715   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.427   1.358   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       7.037  -0.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.561  -2.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.545  -0.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.458   1.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.124   2.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.619   0.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.895   1.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.125  -0.136   0.000  0.00  0.00           C+0
CONECT    1   13   16                                                       
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6    8   10   12                                                  
CONECT    7   11   12                                                       
CONECT    8    6   14                                                       
CONECT    9    4    5   16                                                  
CONECT   10    6   11                                                       
CONECT   11    2    7   10                                                  
CONECT   12    3    6    7                                                  
CONECT   13    1   14   15                                                  
CONECT   14    8   13                                                       
CONECT   15   13   17                                                       
CONECT   16    1    9   17                                                  
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Furadantine	HMDB
Furadonine	HMDB
Macrodantin	HMDB
Nitrofurantoin, monohydrate	HMDB
Furadoine	HMDB
Monohydrate nitrofurantoin	HMDB
Nitrofurantoin sodium salt	HMDB
Furantoin	HMDB
Furadantin	MeSH

Chemical Formula

C₈H₆N₄O₅

Average Molecular Weight

238.157

Monoisotopic Molecular Weight

238.033819322

IUPAC Name

1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione

Traditional Name

nitrofurantoin

CAS Registry Number

67-20-9

SMILES

[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O

InChI Identifier

InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-

InChI Key

NXFQHRVNIOXGAQ-OQFOIZHKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Nitroaromatic compound
2-nitrofuran
Semicarbazone
Dicarboximide
Furan
Heteroaromatic compound
Semicarbazide
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic oxoazanium
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Biological role

hepatotoxic agent (HMDB: HMDB0014836)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiinfective agent (HMDB: HMDB0014836)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	263 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.42 g/L	Not Available
LogP	-0.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-0.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.11 m³·mol⁻¹	ChemAxon
Polarizability	19.75 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]+	149.281	30932474
DeepCCS	[M-H]-	147.117	30932474
DeepCCS	[M-2H]-	180.356	30932474
DeepCCS	[M+Na]+	155.193	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.1	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitrofurantoin	[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O	2956.7	Standard polar	33892256
Nitrofurantoin	[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O	2373.9	Standard non polar	33892256
Nitrofurantoin	[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O	2488.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nitrofurantoin,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	2455.9	Semi standard non polar	33892256
Nitrofurantoin,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	2387.6	Standard non polar	33892256
Nitrofurantoin,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	3814.8	Standard polar	33892256
Nitrofurantoin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	2713.6	Semi standard non polar	33892256
Nitrofurantoin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	2604.6	Standard non polar	33892256
Nitrofurantoin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN(/N=C\C2=CC=C([N+](=O)[O-])O2)C1=O	3726.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrofurantoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-5910000000-28fa036f18e5a73e73b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrofurantoin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrofurantoin 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 10V, Positive-QTOF	splash10-000i-0190000000-2f95bb616fd4cad3f729	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 20V, Positive-QTOF	splash10-000i-0390000000-c768fb1045d9566a1d4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 40V, Positive-QTOF	splash10-0002-9500000000-c45d8a5e217cd3045741	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 10V, Negative-QTOF	splash10-000i-1090000000-f108972dd03c2012672f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 20V, Negative-QTOF	splash10-0006-9000000000-b1f3423dbacafe623fb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nitrofurantoin 40V, Negative-QTOF	splash10-0006-9000000000-7491a417b52b7d6d99d2	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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 DB00698	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00698	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4510228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nitrofurantoin

METLIN ID

Not Available

PubChem Compound

5353830

PDB ID

Not Available

ChEBI ID

1039679

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. NADPH--cytochrome P450 reductase

General function:: Involved in oxidoreductase activity
Specific function:: This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:: POR
Uniprot ID:: P16435
Molecular weight:: 77047.575

References

Wang Y, Gray JP, Mishin V, Heck DE, Laskin DL, Laskin JD: Role of cytochrome P450 reductase in nitrofurantoin-induced redox cycling and cytotoxicity. Free Radic Biol Med. 2008 Mar 15;44(6):1169-79. doi: 10.1016/j.freeradbiomed.2007.12.013. Epub 2007 Dec 23. [PubMed:18206659 ]

Transporters

Enzyme Details

1. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

References

Perez M, Real R, Mendoza G, Merino G, Prieto JG, Alvarez AI: Milk secretion of nitrofurantoin, as a specific BCRP/ABCG2 substrate, in assaf sheep: modulation by isoflavones. J Vet Pharmacol Ther. 2009 Oct;32(5):498-502. doi: 10.1111/j.1365-2885.2008.01050.x. [PubMed:19754918 ]

Showing metabocard for Nitrofurantoin (HMDB0014836)

MOL for HMDB0014836 (Nitrofurantoin)

3D MOL for HMDB0014836 (Nitrofurantoin)

3D SDF for HMDB0014836 (Nitrofurantoin)

3D-SDF for HMDB0014836 (Nitrofurantoin)

PDB for HMDB0014836 (Nitrofurantoin)

3D PDB for HMDB0014836 (Nitrofurantoin)

SMILES for HMDB0014836 (Nitrofurantoin)

INCHI for HMDB0014836 (Nitrofurantoin)

Structure for HMDB0014836 (Nitrofurantoin)

3D Structure for HMDB0014836 (Nitrofurantoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References