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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:25:29 UTC

Update Date

2021-09-26 22:55:28 UTC

HMDB ID

HMDB0246402

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Chlorophenylbiguanide

Description

4-Chlorophenylbiguanide belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on 4-Chlorophenylbiguanide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorophenylbiguanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorophenylbiguanide 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

  Mrv1652309112101252D          

 14 14  0  0  0  0            999 V2000
    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    1.2375    0.0000 C   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   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
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246402

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

> <INCHI_KEY>
HTYFFCPFVMJTKM-UHFFFAOYSA-N

> <FORMULA>
C8H10ClN5

> <MOLECULAR_WEIGHT>
211.65

> <EXACT_MASS>
211.062473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.821849611621808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-(4-chlorophenyl)-N-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.7553903453333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.41328783323507

> <JCHEM_PKA_STRONGEST_BASIC>
9.944537486231937

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
57.35899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-(4-chlorophenyl)-N-(diaminomethylidene)guanidine

> <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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   14 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Chlorophenylbiguanide	HMDB

Chemical Formula

C₈H₁₀ClN₅

Average Molecular Weight

211.65

Monoisotopic Molecular Weight

211.062473

IUPAC Name

N''-(4-chlorophenyl)-N-(diaminomethylidene)guanidine

Traditional Name

N''-(4-chlorophenyl)-N-(diaminomethylidene)guanidine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

InChI Key

HTYFFCPFVMJTKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Biguanide
Chlorobenzene
Aryl chloride
Aryl halide
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organohalogen compound
Imine
Organic nitrogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organopnictogen compound
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	0.2	ALOGPS
logP	0.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.36 m³·mol⁻¹	ChemAxon
Polarizability	20.82 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.568	30932474
DeepCCS	[M-H]-	139.172	30932474
DeepCCS	[M-2H]-	174.111	30932474
DeepCCS	[M+Na]+	148.676	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.3	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	145.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Chlorophenylbiguanide	NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	3267.6	Standard polar	33892256
4-Chlorophenylbiguanide	NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	1896.7	Standard non polar	33892256
4-Chlorophenylbiguanide	NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	2364.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Chlorophenylbiguanide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	2324.4	Semi standard non polar	33892256
4-Chlorophenylbiguanide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	2157.7	Standard non polar	33892256
4-Chlorophenylbiguanide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	4070.1	Standard polar	33892256
4-Chlorophenylbiguanide,1TMS,isomer #2	C[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	2282.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,1TMS,isomer #2	C[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	2159.3	Standard non polar	33892256
4-Chlorophenylbiguanide,1TMS,isomer #2	C[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	4087.6	Standard polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	2428.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	2095.8	Standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	3922.2	Standard polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	2355.2	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	2157.0	Standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C	3821.5	Standard polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	2373.0	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	2253.6	Standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	4000.2	Standard polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #4	C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	2358.7	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #4	C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	2267.3	Standard non polar	33892256
4-Chlorophenylbiguanide,2TMS,isomer #4	C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C	4007.5	Standard polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2441.9	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2087.1	Standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	3597.3	Standard polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #2	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2346.7	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #2	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2189.7	Standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #2	C[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3666.6	Standard polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2394.4	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2235.8	Standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	3635.1	Standard polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2396.2	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2233.1	Standard non polar	33892256
4-Chlorophenylbiguanide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3656.8	Standard polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2503.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2160.5	Standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3305.7	Standard polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2384.7	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2186.2	Standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3247.5	Standard polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #3	C[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.3	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #3	C[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2374.4	Standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #3	C[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3452.1	Standard polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2492.9	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2302.2	Standard non polar	33892256
4-Chlorophenylbiguanide,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3497.0	Standard polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.7	Semi standard non polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2250.4	Standard non polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3021.6	Standard polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2462.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2347.8	Standard non polar	33892256
4-Chlorophenylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2938.7	Standard polar	33892256
4-Chlorophenylbiguanide,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2648.1	Semi standard non polar	33892256
4-Chlorophenylbiguanide,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2391.6	Standard non polar	33892256
4-Chlorophenylbiguanide,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2758.0	Standard polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	2556.2	Semi standard non polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	2310.9	Standard non polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=C(Cl)C=C1	4105.2	Standard polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	2495.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	2294.7	Standard non polar	33892256
4-Chlorophenylbiguanide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=C(Cl)C=C1	4109.1	Standard polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	2796.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	2430.1	Standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	3811.6	Standard polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	2727.3	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	2487.4	Standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C	3786.7	Standard polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2745.6	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2616.5	Standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3991.0	Standard polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2756.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2646.6	Standard non polar	33892256
4-Chlorophenylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3940.1	Standard polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3035.9	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2557.9	Standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3512.0	Standard polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.8	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.7	Standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.9	Standard polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.9	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2761.4	Standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.8	Standard polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2766.2	Standard non polar	33892256
4-Chlorophenylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3685.1	Standard polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3270.6	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2838.8	Standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3354.7	Standard polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.9	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.6	Standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.0	Standard polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.1	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.3	Standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.6	Standard polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.4	Semi standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.0	Standard non polar	33892256
4-Chlorophenylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3635.1	Standard polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3496.0	Semi standard non polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.3	Standard non polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.9	Standard polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.5	Semi standard non polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.4	Standard non polar	33892256
4-Chlorophenylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.1	Standard polar	33892256
4-Chlorophenylbiguanide,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.1	Semi standard non polar	33892256
4-Chlorophenylbiguanide,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.7	Standard non polar	33892256
4-Chlorophenylbiguanide,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(Cl)C=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3134.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chlorophenylbiguanide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-4910000000-46db7872872e90a2f130	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chlorophenylbiguanide 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 - 4-Chlorophenylbiguanide 10V, Positive-QTOF	splash10-03di-4090000000-fa0acc1447e645b84aca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chlorophenylbiguanide 20V, Positive-QTOF	splash10-01ox-9100000000-f5ba1edfa62d0636397b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chlorophenylbiguanide 40V, Positive-QTOF	splash10-0udl-8900000000-762276db7b937142dacf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chlorophenylbiguanide 10V, Negative-QTOF	splash10-03dl-0970000000-cd3e20b83c0afe574bbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chlorophenylbiguanide 20V, Negative-QTOF	splash10-0udi-1900000000-1108f86d9230830c8d4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chlorophenylbiguanide 40V, Negative-QTOF	splash10-0udi-5900000000-f872743f2a4e648d3add	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

18774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorophenylbiguanide

METLIN ID

Not Available

PubChem Compound

19933

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 4-Chlorophenylbiguanide (HMDB0246402)

MOL for HMDB0246402 (4-Chlorophenylbiguanide)

3D MOL for HMDB0246402 (4-Chlorophenylbiguanide)

3D SDF for HMDB0246402 (4-Chlorophenylbiguanide)

3D-SDF for HMDB0246402 (4-Chlorophenylbiguanide)

PDB for HMDB0246402 (4-Chlorophenylbiguanide)

3D PDB for HMDB0246402 (4-Chlorophenylbiguanide)

SMILES for HMDB0246402 (4-Chlorophenylbiguanide)

INCHI for HMDB0246402 (4-Chlorophenylbiguanide)

Structure for HMDB0246402 (4-Chlorophenylbiguanide)

3D Structure for HMDB0246402 (4-Chlorophenylbiguanide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra