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Showing metabocard for 2-((3-Aminopropyl)amino)ethanethiol (HMDB0259903)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:52:01 UTC
Update Date2021-09-26 23:17:44 UTC
HMDB IDHMDB0259903
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-((3-Aminopropyl)amino)ethanethiol
DescriptionWR-1065, also known as WR 1065, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. WR-1065 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 WR-1065. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((3-aminopropyl)amino)ethanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((3-Aminopropyl)amino)ethanethiol 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)


  Mrv1652309122100522D          

  8  7  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

HMDB0259903
     RDKit          3D
2-((3-Aminopropyl)amino)ethanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.0859    1.1548   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.3071    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.5622    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.1384   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.4042    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.0588   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.0746    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924    0.3479   -0.2909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.6055    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.4500    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.6484    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.8285   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.6436    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.0244    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.9536   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.6980   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -1.3414    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.8806   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.9219   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.1020    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.6161    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    1.6624    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)


  Mrv1652309122100522D          

  8  7  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259903

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCNCCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2

> <INCHI_KEY>
YHPLKWQJMAYFCN-UHFFFAOYSA-N

> <FORMULA>
C5H14N2S

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.087769633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.308446711222913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-aminopropyl)amino]ethane-1-thiol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.7923051218904098

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42790604069059

> <JCHEM_PKA_STRONGEST_BASIC>
10.852681227445135

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
39.9835

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-aminopropyl)amino]ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

HMDB0259903
     RDKit          3D
2-((3-Aminopropyl)amino)ethanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.0859    1.1548   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.3071    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.5622    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.1384   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.4042    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.0588   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.0746    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924    0.3479   -0.2909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.6055    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.4500    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.6484    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.8285   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.6436    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.0244    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.9536   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.6980   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -1.3414    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.8806   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.9219   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.1020    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.6161    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    1.6624    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

COMPND    HMDB0259903
HETATM    1  N1  UNL     1      -3.086   1.155  -0.019  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.006  -0.307   0.150  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.604  -0.562   0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.548  -0.138  -0.362  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.720  -0.404   0.279  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.868  -0.059  -0.482  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.045  -0.075   0.518  1.00  0.00           C  
HETATM    8  S1  UNL     1       4.592   0.348  -0.291  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.540   1.606   0.776  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.088   1.450   0.061  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.721  -0.648   0.907  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.137  -0.828  -0.811  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.433  -1.644   0.839  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.368  -0.024   1.579  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.557   0.954  -0.579  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.586  -0.698  -1.307  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.764  -1.341   0.725  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.073  -0.881  -1.228  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.812   0.922  -0.940  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.070  -1.102   0.913  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.776   0.616   1.334  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.954   1.662   0.089  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22
END
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SMILES for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

NCCCNCCS
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INCHI for HMDB0259903 (2-((3-Aminopropyl)amino)ethanethiol)

InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
WR 1065ChEBI
2-[(3-Aminopropyl)amino]ethanethiolKegg
2-((Aminopropyl)amino)ethanediolMeSH
N-(2-Mercaptoethyl)-1,3-diaminopropaneMeSH
N-(2-Mercaptoethyl)-1,3-diaminopropane dihydrochlorideMeSH
Chemical FormulaC5H14N2S
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.087769633
IUPAC Name2-[(3-aminopropyl)amino]ethane-1-thiol
Traditional Name2-[(3-aminopropyl)amino]ethanethiol
CAS Registry NumberNot Available
SMILES
NCCCNCCS
InChI Identifier
InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
InChI KeyYHPLKWQJMAYFCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Alkylthiol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.22ALOGPS
logP-0.79ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)10.85ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability16.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.28432859911
AllCCS[M+H-H2O]+126.33932859911
AllCCS[M+Na]+135.01832859911
AllCCS[M+NH4]+133.95932859911
AllCCS[M-H]-135.55432859911
AllCCS[M+Na-2H]-139.01532859911
AllCCS[M+HCOO]-142.8532859911
DeepCCS[M+H]+136.39130932474
DeepCCS[M-H]-134.16330932474
DeepCCS[M-2H]-169.80830932474
DeepCCS[M+Na]+144.40330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-((3-Aminopropyl)amino)ethanethiolNCCCNCCS1960.1Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiolNCCCNCCS1235.0Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiolNCCCNCCS1213.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #1C[Si](C)(C)SCCNCCCN1496.8Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #1C[Si](C)(C)SCCNCCCN1507.2Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #1C[Si](C)(C)SCCNCCCN2333.9Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #2C[Si](C)(C)NCCCNCCS1522.9Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #2C[Si](C)(C)NCCCNCCS1357.2Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #2C[Si](C)(C)NCCCNCCS1927.3Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #3C[Si](C)(C)N(CCS)CCCN1464.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #3C[Si](C)(C)N(CCS)CCCN1369.1Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TMS,isomer #3C[Si](C)(C)N(CCS)CCCN2123.3Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #1C[Si](C)(C)NCCCNCCS[Si](C)(C)C1668.9Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #1C[Si](C)(C)NCCCNCCS[Si](C)(C)C1719.3Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #1C[Si](C)(C)NCCCNCCS[Si](C)(C)C1904.8Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #2C[Si](C)(C)SCCN(CCCN)[Si](C)(C)C1621.6Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #2C[Si](C)(C)SCCN(CCCN)[Si](C)(C)C1702.4Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #2C[Si](C)(C)SCCN(CCCN)[Si](C)(C)C2182.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #3C[Si](C)(C)N(CCCNCCS)[Si](C)(C)C1687.2Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #3C[Si](C)(C)N(CCCNCCS)[Si](C)(C)C1656.8Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #3C[Si](C)(C)N(CCCNCCS)[Si](C)(C)C1932.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #4C[Si](C)(C)NCCCN(CCS)[Si](C)(C)C1622.8Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #4C[Si](C)(C)NCCCN(CCS)[Si](C)(C)C1618.6Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TMS,isomer #4C[Si](C)(C)NCCCN(CCS)[Si](C)(C)C1825.4Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #1C[Si](C)(C)SCCNCCCN([Si](C)(C)C)[Si](C)(C)C1864.1Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #1C[Si](C)(C)SCCNCCCN([Si](C)(C)C)[Si](C)(C)C1902.8Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #1C[Si](C)(C)SCCNCCCN([Si](C)(C)C)[Si](C)(C)C1841.4Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #2C[Si](C)(C)NCCCN(CCS[Si](C)(C)C)[Si](C)(C)C1776.1Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #2C[Si](C)(C)NCCCN(CCS[Si](C)(C)C)[Si](C)(C)C1902.5Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #2C[Si](C)(C)NCCCN(CCS[Si](C)(C)C)[Si](C)(C)C1828.1Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #3C[Si](C)(C)N(CCS)CCCN([Si](C)(C)C)[Si](C)(C)C1880.4Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #3C[Si](C)(C)N(CCS)CCCN([Si](C)(C)C)[Si](C)(C)C1878.4Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TMS,isomer #3C[Si](C)(C)N(CCS)CCCN([Si](C)(C)C)[Si](C)(C)C1845.7Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TMS,isomer #1C[Si](C)(C)SCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2006.4Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TMS,isomer #1C[Si](C)(C)SCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2085.7Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TMS,isomer #1C[Si](C)(C)SCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1810.5Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN1729.8Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN1726.8Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN2412.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCS1731.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCS1597.7Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCS2066.5Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN1695.0Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN1599.5Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN2247.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCS[Si](C)(C)C(C)(C)C2162.9Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCS[Si](C)(C)C(C)(C)C2131.6Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCS[Si](C)(C)C(C)(C)C2046.2Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN(CCCN)[Si](C)(C)C(C)(C)C2104.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN(CCCN)[Si](C)(C)C(C)(C)C2127.6Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN(CCCN)[Si](C)(C)C(C)(C)C2233.2Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCS)[Si](C)(C)C(C)(C)C2104.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCS)[Si](C)(C)C(C)(C)C2046.9Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCS)[Si](C)(C)C(C)(C)C2080.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCS)[Si](C)(C)C(C)(C)C2093.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCS)[Si](C)(C)C(C)(C)C2073.5Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCS)[Si](C)(C)C(C)(C)C2040.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.7Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2500.4Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2138.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.6Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2493.6Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2169.4Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.8Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.8Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCS)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2131.0Standard polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2875.2Semi standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2815.6Standard non polar33892256
2-((3-Aminopropyl)amino)ethanethiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2241.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopropyl)amino)ethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-9b0fd8db15c3963d9d542021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopropyl)amino)ethanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94608
KEGG Compound IDC07651
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID72583
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]