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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:55:16 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240712

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bisphenol S

Description

Bisphenol S, also known as DHDPHS, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Bisphenol S is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Bisphenol S.

Structure

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

  Mrv1572004191604202D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240712

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

> <INCHI_KEY>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

> <FORMULA>
C12H10O4S

> <MOLECULAR_WEIGHT>
250.27

> <EXACT_MASS>
250.029979976

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11403867861816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxybenzenesulfonyl)phenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.320949816666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.026806670250751

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.418736208800143

> <JCHEM_PKA_STRONGEST_BASIC>
-6.579590756593981

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
63.552000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol S

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.128   0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       6.668   0.770   0.000  0.00  0.00           S+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    6   17                                                  
CONECT   12    7    8   17                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   11   12   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0240712
HETATM    1  O1  UNL     1       0.211   2.824   0.918  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.097   1.367   1.305  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.004   1.339   2.818  1.00  0.00           O  
HETATM    4  C1  UNL     1      -1.415   0.785   0.653  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.957   1.255  -0.518  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.156   0.736  -0.957  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.855  -0.240  -0.282  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.069  -0.746  -0.751  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.286  -0.695   0.896  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.086  -0.189   1.353  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.457   0.455   0.733  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.128   0.812  -0.412  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.208   0.107  -0.887  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.653  -1.000  -0.209  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.750  -1.703  -0.706  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.999  -1.381   0.943  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.903  -0.654   1.411  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.427   2.021  -1.068  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.594   1.100  -1.883  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.995  -1.554  -1.368  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.826  -1.469   1.445  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.700  -0.600   2.293  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.817   1.680  -0.986  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.710   0.413  -1.784  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.673  -1.425  -0.391  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.350  -2.251   1.473  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.415  -0.986   2.322  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   11
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   10   21
CONECT   10   22
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   15   16
CONECT   15   25
CONECT   16   17   17   26
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-Sulfonylbis(4-hydroxybenzene)	ChEBI
4,4'-Dihydroxydiphenyl sulfone	ChEBI
Bis(4-hydroxyphenyl) sulfone	ChEBI
Bis(p-hydroxyphenyl) sulfone	ChEBI
DHDPHS	ChEBI
1,1'-Sulphonylbis(4-hydroxybenzene)	Generator
4,4'-Dihydroxydiphenyl sulphone	Generator
Bis(4-hydroxyphenyl) sulphone	Generator
Bis(p-hydroxyphenyl) sulphone	Generator
4,4'-Sulphonyldiphenol	HMDB
Bis(4-hydroxyphenyl)sulfone	HMDB
4-(4-Hydroxyphenyl)sulphonylphenol	HMDB
Bisphenol S	ChEBI

Chemical Formula

C₁₂H₁₀O₄S

Average Molecular Weight

250.27

Monoisotopic Molecular Weight

250.029979976

IUPAC Name

4-(4-hydroxybenzenesulfonyl)phenol

Traditional Name

bisphenol S

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

InChI Key

VPWNQTHUCYMVMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfonyl
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfone (CHEBI:34372 )
phenols (CHEBI:34372 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240712)

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	1.89	ALOGPS
logP	2.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.42	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.55 m³·mol⁻¹	ChemAxon
Polarizability	24.11 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]+	160.773	30932474
DeepCCS	[M-H]-	158.398	30932474
DeepCCS	[M-2H]-	191.422	30932474
DeepCCS	[M+Na]+	166.85	30932474
AllCCS	[M+H]+	155.6	32859911
AllCCS	[M+H-H2O]+	151.8	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisphenol S	OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1	3943.5	Standard polar	33892256
Bisphenol S	OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1	2100.1	Standard non polar	33892256
Bisphenol S	OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1	2788.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bisphenol S,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O)C=C2)C=C1	2551.0	Semi standard non polar	33892256
Bisphenol S,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	2689.7	Semi standard non polar	33892256
Bisphenol S,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O)C=C2)C=C1	2829.1	Semi standard non polar	33892256
Bisphenol S,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	3191.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bisphenol S 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 - Bisphenol S 10V, Negative-QTOF	splash10-0002-0090000000-71e07fede287ba15d4d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 90V, Positive-QTOF	splash10-014i-9100000000-4af6ec9fbeb9ecbae031	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 90V, Negative-QTOF	splash10-0a4i-1900000000-1228c780d73365e23d13	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 35V, Positive-QTOF	splash10-0pb9-1940000000-20ac0e6a0d0407471d17	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 80V, Negative-QTOF	splash10-0002-0090000000-1a9b0ed70f1f002084af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 55V, Positive-QTOF	splash10-05fr-1900000000-2b8b08211a1513f1cb42	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 80V, Positive-QTOF	splash10-00di-3900000000-04270422ce53d836bf32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 35V, Negative-QTOF	splash10-0a4i-0900000000-a9b707b56fa966d67628	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 55V, Negative-QTOF	splash10-0a4i-0900000000-9e552b0c1adcc4a42cd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 35V, Negative-QTOF	splash10-0002-0190000000-2daa3fd7bc4e516c6783	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 55V, Negative-QTOF	splash10-0002-0090000000-7cfcc9ba34096ede370b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 55V, Positive-QTOF	splash10-0a4i-0900000000-fe95e9d0170e8f6018d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 35V, Positive-QTOF	splash10-0a4i-0920000000-34b554cbff4e81ef9535	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 20V, Positive-QTOF	splash10-0a4i-0940000000-677efef9b8081b1a724f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 15V, Negative-QTOF	splash10-0002-0090000000-08ba7cd357c789881a8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 40V, Negative-QTOF	splash10-001i-0900000000-f0e23a66e831ba4aef0c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 30V, Positive-QTOF	splash10-0a4i-0900000000-b81590e82539d2e27a9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 15V, Positive-QTOF	splash10-0udi-0390000000-aabc7ae6c5d4a134c0a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisphenol S 20V, Negative-QTOF	splash10-0002-0290000000-1544f9491a7bbaac73e7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 10V, Positive-QTOF	splash10-0udi-0090000000-e031a6e1e0d7af75f694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 20V, Positive-QTOF	splash10-0udi-0090000000-1d50d469d27e3c0e4001	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 40V, Positive-QTOF	splash10-004i-9220000000-2a512224fca3a9c94394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 10V, Negative-QTOF	splash10-0002-0090000000-76c792b26a3b9db43670	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 20V, Negative-QTOF	splash10-0002-0090000000-db69db2a41a0051f9290	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol S 40V, Negative-QTOF	splash10-0006-9020000000-fd817173434ee14ba7d9	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

6374

KEGG Compound ID

C14216

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bisphenol_S

METLIN ID

Not Available

PubChem Compound

6626

PDB ID

Not Available

ChEBI ID

34372

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1195201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Bisphenol S (HMDB0240712)

MOL for HMDB0240712 (Bisphenol S)

3D MOL for HMDB0240712 (Bisphenol S)

3D SDF for HMDB0240712 (Bisphenol S)

3D-SDF for HMDB0240712 (Bisphenol S)

PDB for HMDB0240712 (Bisphenol S)

3D PDB for HMDB0240712 (Bisphenol S)

SMILES for HMDB0240712 (Bisphenol S)

INCHI for HMDB0240712 (Bisphenol S)

Structure for HMDB0240712 (Bisphenol S)

3D Structure for HMDB0240712 (Bisphenol S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra