Hmdb loader

Showing metabocard for 2-((2-Chloroethyl)ethylamino)ethanol (HMDB0252064)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:44:29 UTC
Update Date2021-09-26 23:04:26 UTC
HMDB IDHMDB0252064
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-((2-Chloroethyl)ethylamino)ethanol
Description2-((2-Chloroethyl)ethylamino)ethanol, also known as 2'-chloro-2-hydroxytriethylamine or ethylcholine mustard, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review very few articles have been published on 2-((2-Chloroethyl)ethylamino)ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((2-chloroethyl)ethylamino)ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((2-Chloroethyl)ethylamino)ethanol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

  Mrv1652309112111442D          

  9  8  0  0  0  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

HMDB0252064
     RDKit          3D
2-((2-Chloroethyl)ethylamino)ethanol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.5896   -1.6491   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.2807   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2679   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.3580    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.7387    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.7086   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.6601    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.4377    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    4.1229    0.5327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -2.3998   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.0393   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.6749   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.1898    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.4145   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.2465    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.3607    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.1013    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.5012    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7615   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    2.1904   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.7779    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    2.5351   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    2.1108    0.7139 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
  3  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

  Mrv1652309112111442D          

  9  8  0  0  0  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252064

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCO)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3

> <INCHI_KEY>
ODCWAALEHCNIBY-UHFFFAOYSA-N

> <FORMULA>
C6H14ClNO

> <MOLECULAR_WEIGHT>
151.63

> <EXACT_MASS>
151.0763918

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62858105006213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chloroethyl)(ethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5213652523333333

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593198556813572

> <JCHEM_PKA_STRONGEST_BASIC>
7.970767727959078

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.3723

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-chloroethyl)(ethyl)amino]ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

HMDB0252064
     RDKit          3D
2-((2-Chloroethyl)ethylamino)ethanol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.5896   -1.6491   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.2807   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2679   -0.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.3580    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.7387    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.7086   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.6601    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.4377    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    4.1229    0.5327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -2.3998   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.0393   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.6749   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.1898    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.4145   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.2465    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.3607    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.1013    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.5012    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7615   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    2.1904   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.7779    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    2.5351   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    2.1108    0.7139 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
  3  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

PDB for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

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       8.621   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.287   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  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      11.288   3.437   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

COMPND    HMDB0252064
HETATM    1  C1  UNL     1      -1.590  -1.649  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.440  -0.281  -0.441  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.118   0.268  -0.262  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.602  -0.358   0.813  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.121  -1.739   0.534  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.035  -1.709  -0.559  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.298   1.660   0.086  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.989   2.438   0.047  1.00  0.00           C  
HETATM    9 CL1  UNL     1       0.555   4.123   0.533  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -1.873  -2.400  -0.135  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.845  -2.039  -1.640  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.558  -1.675  -1.575  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.931  -0.190   0.557  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.952   0.414  -1.180  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.503   0.247   1.090  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.027  -0.361   1.758  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.668  -2.101   1.456  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.404  -2.501   0.278  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.362  -0.761  -0.629  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.014   2.190  -0.614  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.686   1.778   1.152  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.310   2.535  -1.035  1.00  0.00           H  
HETATM   23  H14 UNL     1       1.784   2.111   0.714  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    7
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6   19
CONECT    7    8   20   21
CONECT    8    9   22   23
END
Download

SMILES for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

CCN(CCO)CCCl
Download

INCHI for HMDB0252064 (2-((2-Chloroethyl)ethylamino)ethanol)

InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2'-Chloro-2-hydroxytriethylamineChEBI
Ethylcholine mustardChEBI
Chemical FormulaC6H14ClNO
Average Molecular Weight151.63
Monoisotopic Molecular Weight151.0763918
IUPAC Name2-[(2-chloroethyl)(ethyl)amino]ethan-1-ol
Traditional Name2-[(2-chloroethyl)(ethyl)amino]ethanol
CAS Registry NumberNot Available
SMILES
CCN(CCO)CCCl
InChI Identifier
InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3
InChI KeyODCWAALEHCNIBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID172807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound199656
PDB IDNot Available
ChEBI ID131420
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 ]