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Showing metabocard for 4-Amino-7-chloroquinoline (HMDB0247242)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:15:07 UTC
Update Date2021-09-26 22:56:48 UTC
HMDB IDHMDB0247242
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Amino-7-chloroquinoline
Description4-Amino-7-chloroquinoline, also known as 7-chloro-4-aminoquinoline, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review a significant number of articles have been published on 4-Amino-7-chloroquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-7-chloroquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-7-chloroquinoline 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 HMDB0247242 (4-Amino-7-chloroquinoline)

  Mrv1652309112102152D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for HMDB0247242 (4-Amino-7-chloroquinoline)

HMDB0247242
     RDKit          3D
4-Amino-7-chloroquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.0928   -1.5710   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.3219   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.8578    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0737    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.1427    0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.0356    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    1.1371    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.0031    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    0.0230    0.1603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -1.2344   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3290   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.1951   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.3359    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -1.7418   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    0.8434    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    2.9586    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0772    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -2.1393   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.2839   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0247242 (4-Amino-7-chloroquinoline)

  Mrv1652309112102152D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247242

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)

> <INCHI_KEY>
NDRZSRWMMUGOBP-UHFFFAOYSA-N

> <FORMULA>
C9H7ClN2

> <MOLECULAR_WEIGHT>
178.62

> <EXACT_MASS>
178.0297759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.668033453220065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloroquinolin-4-amine

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9060191936666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.4203293857460055

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
49.484500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloroquinolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247242 (4-Amino-7-chloroquinoline)

HMDB0247242
     RDKit          3D
4-Amino-7-chloroquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.0928   -1.5710   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.3219   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.8578    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0737    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.1427    0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.0356    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    1.1371    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.0031    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    0.0230    0.1603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -1.2344   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3290   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.1951   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.3359    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -1.7418   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    0.8434    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    2.9586    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0772    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -2.1393   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.2839   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0247242 (4-Amino-7-chloroquinoline)

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       1.334  -0.770   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.000  -3.080   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0247242 (4-Amino-7-chloroquinoline)

COMPND    HMDB0247242
HETATM    1  N1  UNL     1      -2.093  -1.571  -0.305  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.450  -0.322  -0.101  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.180   0.858   0.043  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.559   2.074   0.241  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.206   2.143   0.300  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.548   1.036   0.167  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.921   1.137   0.231  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.686   0.003   0.094  1.00  0.00           C  
HETATM    9 CL1  UNL     1       4.441   0.023   0.160  1.00  0.00          CL  
HETATM   10  C7  UNL     1       2.075  -1.234  -0.106  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.699  -1.329  -0.169  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.077  -0.195  -0.034  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.899  -2.336   0.375  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.731  -1.742  -1.086  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.253   0.843   0.002  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.173   2.959   0.347  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.429   2.077   0.385  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.633  -2.139  -0.217  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.191  -2.284  -0.326  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3   12
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   17
CONECT    8    9   10   10
CONECT   10   11   18
CONECT   11   12   12   19
END
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SMILES for HMDB0247242 (4-Amino-7-chloroquinoline)

NC1=C2C=CC(Cl)=CC2=NC=C1
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INCHI for HMDB0247242 (4-Amino-7-chloroquinoline)

InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Chloro-4-aminoquinolineHMDB
Chemical FormulaC9H7ClN2
Average Molecular Weight178.62
Monoisotopic Molecular Weight178.0297759
IUPAC Name7-chloroquinolin-4-amine
Traditional Name7-chloroquinolin-4-amine
CAS Registry NumberNot Available
SMILES
NC1=C2C=CC(Cl)=CC2=NC=C1
InChI Identifier
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
InChI KeyNDRZSRWMMUGOBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassAminoquinolines and derivatives
Direct Parent4-aminoquinolines
Alternative Parents
Substituents
  • Chloroquinoline
  • 4-aminoquinoline
  • Haloquinoline
  • Aminopyridine
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID85459
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94711
PDB IDNot Available
ChEBI IDNot Available
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 ]