Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:49:36 UTC

Update Date

2021-09-26 22:57:36 UTC

HMDB ID

HMDB0247734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-

Description

Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-, also known as N-(2-chloromethyl-2-hydroxypropionyl)-3,4,5-trichloroaniline or 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanimidate, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propanamide, 2-hydroxy-2-methyl-n-(3,4,5-trichlorophenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112102492D          

 16 16  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   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
  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Cl3NO2/c1-10(2,16)9(15)14-5-3-6(11)8(13)7(12)4-5/h3-4,16H,1-2H3,(H,14,15)

> <INCHI_KEY>
FVEPMRZJQUYLRA-UHFFFAOYSA-N

> <FORMULA>
C10H10Cl3NO2

> <MOLECULAR_WEIGHT>
282.55

> <EXACT_MASS>
280.9777117

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86462872171098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.2073722946666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.028472473222763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.315852791256408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5803270115241403

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
66.24480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    9                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0247734
HETATM    1  C1  UNL     1      -3.020   1.302  -0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.434   0.204   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.106  -1.131   0.018  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.378   0.528   1.598  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.001   0.031  -0.210  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.878  -0.268  -1.422  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.069   0.198   0.660  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.422   0.051   0.314  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.398   0.525   1.204  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.719   0.380   0.901  1.00  0.00           C  
HETATM   11 CL1  UNL     1       4.937   0.974   2.017  1.00  0.00          CL  
HETATM   12  C8  UNL     1       4.146  -0.223  -0.266  1.00  0.00           C  
HETATM   13 CL2  UNL     1       5.871  -0.366  -0.575  1.00  0.00          CL  
HETATM   14  C9  UNL     1       3.207  -0.695  -1.154  1.00  0.00           C  
HETATM   15 CL3  UNL     1       3.713  -1.469  -2.649  1.00  0.00          CL  
HETATM   16  C10 UNL     1       1.847  -0.551  -0.849  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.127   1.276  -0.621  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.642   1.222  -1.598  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.664   2.268  -0.153  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.205  -1.055   0.061  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.784  -1.817   0.829  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.790  -1.586  -0.940  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.338  -0.289   2.173  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.154   0.454   1.670  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.044   0.995   2.112  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.148  -0.957  -1.590  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    5
CONECT    3   20   21   22
CONECT    4   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9    9   16
CONECT    9   10   25
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanimidate	HMDB
N-(2-Chloromethyl-2-hydroxypropionyl)-3,4,5-trichloroaniline	HMDB

Chemical Formula

C₁₀H₁₀Cl₃NO₂

Average Molecular Weight

282.55

Monoisotopic Molecular Weight

280.9777117

IUPAC Name

2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanamide

Traditional Name

2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanamide

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1

InChI Identifier

InChI=1S/C10H10Cl3NO2/c1-10(2,16)9(15)14-5-3-6(11)8(13)7(12)4-5/h3-4,16H,1-2H3,(H,14,15)

InChI Key

FVEPMRZJQUYLRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.35	ALOGPS
logP	3.21	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.24 m³·mol⁻¹	ChemAxon
Polarizability	25.86 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.583	30932474
DeepCCS	[M-H]-	160.225	30932474
DeepCCS	[M-2H]-	193.112	30932474
DeepCCS	[M+Na]+	168.676	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-	CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1	3359.6	Standard polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-	CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1	2039.1	Standard non polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-	CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1	2189.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C	2045.9	Semi standard non polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C	2089.4	Standard non polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C	2160.4	Standard polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	2582.7	Semi standard non polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	2544.9	Standard non polar	33892256
Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC(Cl)=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	2385.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abd-9550000000-c4d60fa7401128b347e6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 10V, Positive-QTOF	splash10-001i-0090000000-c68ac62a16836ebc1969	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 20V, Positive-QTOF	splash10-02u0-6290000000-ee8a230ac96e535f82c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 40V, Positive-QTOF	splash10-00tf-9050000000-0cd39c7ef59c7a83e511	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 10V, Negative-QTOF	splash10-004i-0090000000-33fa142109005a3bf5fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 20V, Negative-QTOF	splash10-004l-0590000000-bcce27dac85a6e40b81d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- 40V, Negative-QTOF	splash10-0006-0900000000-ffc39f1afcd9f0bf089c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

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

111441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125204

PDB ID

Not Available

ChEBI ID

Not Available

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)- (HMDB0247734)

MOL for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

3D MOL for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

3D SDF for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

3D-SDF for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

PDB for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

3D PDB for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

SMILES for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

INCHI for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

Structure for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

3D Structure for HMDB0247734 (Propanamide, 2-hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra