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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:38 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031815

Secondary Accession Numbers

HMDB31815

Metabolite Identification

Common Name

Dicloralurea

Description

Dicloralurea, also known as crag dcu-73W or sk&f 1995, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Based on a literature review a significant number of articles have been published on Dicloralurea.

Structure

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


  Mrv0541 02241216092D          

 16 15  0  0  0  0            999 V2000
    1.1539   -1.7317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.4946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.9889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    0.4118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.0004    0.0000 Cl  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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031815

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)

> <INCHI_KEY>
PPJXIHLNYDVTDI-UHFFFAOYSA-N

> <FORMULA>
C5H6Cl6N2O3

> <MOLECULAR_WEIGHT>
354.831

> <EXACT_MASS>
351.85095831

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.971415537835956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.5053824343333335

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.235526087122938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.002348847026891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.255370117051476

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
64.9048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloral urea

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       2.154  -3.233   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.154  -1.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.309  -0.153   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.231   0.769   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.923   2.155   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.461   2.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.847   2.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.155   0.615   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -2.617  -0.923   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       3.694  -2.001   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       0.615  -1.846   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       3.694   0.462   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.154   3.233   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.925   3.078   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0      -3.694   0.769   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -0.769   0.001   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10   11                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15   16                                             
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SK&F 1995	HMDB
1, 3-Bis(1-hydroxy-2,2,2-trichloroethyl)urea	HMDB
1,3-Bis(1-hydroxy-2,2,2-trichloroethyl)urea	HMDB
1,3-Bis(2,2, 2-trichloro-1-hydroxyethyl)urea	HMDB
1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)-urea	HMDB
1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)urea	HMDB
Crag dcu-73W	HMDB
Crag experimental herbicide 2	HMDB
Crag herbicide 2	HMDB
DCU	HMDB
DCU crag herbicide 2	HMDB
DCU, wssa	HMDB
Dichloral urea	HMDB
Dichloralurea	HMDB
Dichloraluree	HMDB
Dichlorolurea	HMDB
Dicloralurea(usan)	HMDB
Dicloralurea, bsi, inn, iso, usan	HMDB
Dicloraluree	HMDB
DKHM	HMDB
Experimental herbicide 2	HMDB
N,N'-bis(2,2,2-trichloro-1-hydroxyethyl)-urea	HMDB
SKF 1995	HMDB

Chemical Formula

C₅H₆Cl₆N₂O₃

Average Molecular Weight

354.831

Monoisotopic Molecular Weight

351.85095831

IUPAC Name

1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

Traditional Name

dichloral urea

CAS Registry Number

116-52-9

SMILES

OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)

InChI Key

PPJXIHLNYDVTDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Chlorohydrin
Halohydrin
Urea
Alkanolamine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031815)
Cytoplasm (HMDB: HMDB0031815)

Source

Endogenous

Endogenous (HMDB: HMDB0031815)

Exogenous

Food

Food (HMDB: HMDB0031815)

Exogenous (HMDB: HMDB0031815)

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
Water Solubility	0.14 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.9 m³·mol⁻¹	ChemAxon
Polarizability	26.97 Å³	ChemAxon
Number of Rings	0	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]+	156.343	30932474
DeepCCS	[M-H]-	153.985	30932474
DeepCCS	[M-2H]-	187.177	30932474
DeepCCS	[M+Na]+	162.436	30932474
AllCCS	[M+H]+	154.6	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.35 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0032 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	63.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1276.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	387.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	77.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	230.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	338.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	329.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	373.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	289.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1215.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	603.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicloralurea	OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2856.2	Standard polar	33892256
Dicloralurea	OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	1696.3	Standard non polar	33892256
Dicloralurea	OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2164.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dicloralurea,1TMS,isomer #1	C[Si](C)(C)OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2168.9	Semi standard non polar	33892256
Dicloralurea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC(O)C(Cl)(Cl)Cl)C(O)C(Cl)(Cl)Cl	2143.9	Semi standard non polar	33892256
Dicloralurea,2TMS,isomer #1	C[Si](C)(C)OC(NC(=O)NC(O[Si](C)(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2153.7	Semi standard non polar	33892256
Dicloralurea,2TMS,isomer #2	C[Si](C)(C)OC(N(C(=O)NC(O)C(Cl)(Cl)Cl)[Si](C)(C)C)C(Cl)(Cl)Cl	2110.7	Semi standard non polar	33892256
Dicloralurea,2TMS,isomer #3	C[Si](C)(C)OC(NC(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C)C(Cl)(Cl)Cl	2154.9	Semi standard non polar	33892256
Dicloralurea,2TMS,isomer #4	C[Si](C)(C)N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C)C(O)C(Cl)(Cl)Cl	2193.5	Semi standard non polar	33892256
Dicloralurea,3TMS,isomer #1	C[Si](C)(C)OC(NC(=O)N(C(O[Si](C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C)C(Cl)(Cl)Cl	2143.7	Semi standard non polar	33892256
Dicloralurea,3TMS,isomer #1	C[Si](C)(C)OC(NC(=O)N(C(O[Si](C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C)C(Cl)(Cl)Cl	2105.6	Standard non polar	33892256
Dicloralurea,3TMS,isomer #2	C[Si](C)(C)OC(N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C)[Si](C)(C)C)C(Cl)(Cl)Cl	2203.8	Semi standard non polar	33892256
Dicloralurea,3TMS,isomer #2	C[Si](C)(C)OC(N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C)[Si](C)(C)C)C(Cl)(Cl)Cl	2145.4	Standard non polar	33892256
Dicloralurea,4TMS,isomer #1	C[Si](C)(C)OC(N(C(=O)N(C(O[Si](C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C)[Si](C)(C)C)C(Cl)(Cl)Cl	2219.5	Semi standard non polar	33892256
Dicloralurea,4TMS,isomer #1	C[Si](C)(C)OC(N(C(=O)N(C(O[Si](C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C)[Si](C)(C)C)C(Cl)(Cl)Cl	2269.5	Standard non polar	33892256
Dicloralurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2438.0	Semi standard non polar	33892256
Dicloralurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC(O)C(Cl)(Cl)Cl)C(O)C(Cl)(Cl)Cl	2418.9	Semi standard non polar	33892256
Dicloralurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NC(=O)NC(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	2685.2	Semi standard non polar	33892256
Dicloralurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(N(C(=O)NC(O)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2605.4	Semi standard non polar	33892256
Dicloralurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(NC(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2651.8	Semi standard non polar	33892256
Dicloralurea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)C(O)C(Cl)(Cl)Cl	2635.1	Semi standard non polar	33892256
Dicloralurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NC(=O)N(C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2830.4	Semi standard non polar	33892256
Dicloralurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NC(=O)N(C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2728.3	Standard non polar	33892256
Dicloralurea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2833.6	Semi standard non polar	33892256
Dicloralurea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(N(C(=O)N(C(O)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	2782.4	Standard non polar	33892256
Dicloralurea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(N(C(=O)N(C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	3035.4	Semi standard non polar	33892256
Dicloralurea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(N(C(=O)N(C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl	3028.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dicloralurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ks-5910000000-09e93c49aca79870fa69	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicloralurea GC-MS (2 TMS) - 70eV, Positive	splash10-02p0-9462000000-49d8e69912b4eb752a4b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicloralurea 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 - Dicloralurea 10V, Positive-QTOF	splash10-0nmj-0944000000-b65a1426ef27bf2d1d8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 20V, Positive-QTOF	splash10-03di-0910000000-163f1dedb1a19c433bb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 40V, Positive-QTOF	splash10-01ow-1900000000-6bda1763d4746f524997	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 10V, Negative-QTOF	splash10-0udl-9884000000-a883d46516e46dff4029	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 20V, Negative-QTOF	splash10-0ikc-1912000000-b9787c4d318354f0823b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 40V, Negative-QTOF	splash10-01r6-4900000000-c17bd9f1c0d8ec6a90bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 10V, Positive-QTOF	splash10-0udi-0009000000-8dde0892c0e8eec8cca0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 20V, Positive-QTOF	splash10-0zfr-0059000000-ac6cc7c9408b4e256ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 40V, Positive-QTOF	splash10-014j-0927000000-eac0e9c29de5061aefbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 10V, Negative-QTOF	splash10-0udi-0119000000-4dfb9e20be589ee34cf6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 20V, Negative-QTOF	splash10-03dl-5900000000-5bf81a08536065a9e192	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicloralurea 40V, Negative-QTOF	splash10-014u-9600000000-e43501d4f31b580233c0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008490

KNApSAcK ID

Not Available

Chemspider ID

8011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8313

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dicloralurea (HMDB0031815)

MOL for HMDB0031815 (Dicloralurea)

3D MOL for HMDB0031815 (Dicloralurea)

3D SDF for HMDB0031815 (Dicloralurea)

3D-SDF for HMDB0031815 (Dicloralurea)

PDB for HMDB0031815 (Dicloralurea)

3D PDB for HMDB0031815 (Dicloralurea)

SMILES for HMDB0031815 (Dicloralurea)

INCHI for HMDB0031815 (Dicloralurea)

Structure for HMDB0031815 (Dicloralurea)

3D Structure for HMDB0031815 (Dicloralurea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra