Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:07:15 UTC

Update Date

2021-09-26 22:57:57 UTC

HMDB ID

HMDB0247967

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol

Description

1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol, also known as acranil dihydrochloride or chlormetacrine, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(6-chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 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


  Mrv1652306031606242D          

 27 29  0  0  0  0            999 V2000
   -4.3974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6336    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
    0.5526    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  4  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0247967
     RDKit          3D
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    3.5414   -2.2215   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.9797   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1857    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.3451    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.1542    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.3868    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    0.5545   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.5217   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.9882   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    0.0372   -0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.3251   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -1.6239    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -2.4807    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -3.7511    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -4.1955    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -5.7979    2.2650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -3.3440    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.0673    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.2797    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.0541    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.6967    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9682   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.4748   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    3.7517   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    4.3382   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7008   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.4183   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.1865    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0128    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -2.6917   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -1.1261    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.7861   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.4243   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2493    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.9621    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.3787    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.1442    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    1.3403    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.3846    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.4092   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.1589   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3754   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    1.9252   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.1784    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -4.3858    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -3.6301    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -1.6388    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.2800    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    2.5592   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    5.2219   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    4.7850   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    3.6582   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1085   -0.9170 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 11  1  0
 18 12  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv1652306031606242D          

 27 29  0  0  0  0            999 V2000
   -4.3974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6336    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
    0.5526    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  4  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247967

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CC(O)CN=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)

> <INCHI_KEY>
UDDPPYHULIXFDV-UHFFFAOYSA-N

> <FORMULA>
C21H26ClN3O2

> <MOLECULAR_WEIGHT>
387.91

> <EXACT_MASS>
387.1713548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.49807573818189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene)amino]-3-(diethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.683915292

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.519405194480928

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243553439552567

> <JCHEM_PKA_STRONGEST_BASIC>
9.440776357201456

> <JCHEM_POLAR_SURFACE_AREA>
57.09

> <JCHEM_REFRACTIVITY>
110.76229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6-chloro-2-methoxy-10H-acridin-9-ylidene)amino]-3-(diethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247967
     RDKit          3D
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    3.5414   -2.2215   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.9797   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1857    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.3451    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.1542    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.3868    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    0.5545   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.5217   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.9882   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    0.0372   -0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.3251   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -1.6239    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -2.4807    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -3.7511    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -4.1955    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -5.7979    2.2650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -3.3440    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.0673    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.2797    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.0541    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.6967    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9682   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.4748   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    3.7517   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    4.3382   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7008   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.4183   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.1865    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0128    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -2.6917   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -1.1261    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.7861   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.4243   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2493    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.9621    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.3787    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.1442    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    1.3403    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.3846    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.4092   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.1589   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3754   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    1.9252   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.1784    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -4.3858    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -3.6301    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -1.6388    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.2800    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    2.5592   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    5.2219   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    4.7850   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    3.6582   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1085   -0.9170 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 11  1  0
 18 12  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -8.208   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.898   5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.032  11.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.032   1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.572   9.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.262   2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.342   7.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.342   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.262   7.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.048   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.358   2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.572   1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.588   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.032   9.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.032   6.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.572   6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.572   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.262   5.184   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.342  -0.151   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0      -1.278   5.184   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       3.342   5.184   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.898   2.516   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.358   5.184   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.262  10.518   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   27                                                            
CONECT    4    1   25                                                       
CONECT    5    2   25                                                       
CONECT    6    8   14                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   19                                                       
CONECT   10   14   20                                                       
CONECT   11   16   18                                                       
CONECT   12   15   23                                                       
CONECT   13   15   25                                                       
CONECT   14    6   10   22                                                  
CONECT   15   12   13   26                                                  
CONECT   16    7   11   27                                                  
CONECT   17    8   20   21                                                  
CONECT   18   11   19   21                                                  
CONECT   19    9   18   24                                                  
CONECT   20   10   17   24                                                  
CONECT   21   17   18   23                                                  
CONECT   22   14                                                            
CONECT   23   12   21                                                       
CONECT   24   19   20                                                       
CONECT   25    4    5   13                                                  
CONECT   26   15                                                            
CONECT   27    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0247967
HETATM    1  C1  UNL     1       3.541  -2.222  -0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.317  -0.980  -0.240  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.745   0.186   0.273  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.565   1.345   0.206  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.729   1.154   1.161  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.358   0.387   0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.717   0.555  -1.056  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.872  -0.522  -1.877  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.248   0.988  -0.885  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.561   0.037  -0.361  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.685  -0.325  -0.009  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.869  -1.624   0.534  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.797  -2.481   0.669  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.939  -3.751   1.192  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.178  -4.195   1.598  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -2.397  -5.798   2.265  1.00  0.00          CL  
HETATM   17  C13 UNL     1      -3.259  -3.344   1.468  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.102  -2.067   0.939  1.00  0.00           C  
HETATM   19  N3  UNL     1      -4.185  -1.280   0.832  1.00  0.00           N  
HETATM   20  C15 UNL     1      -4.082  -0.054   0.333  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.238   0.697   0.253  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.204   1.968  -0.254  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.986   2.475  -0.681  1.00  0.00           C  
HETATM   24  O2  UNL     1      -3.942   3.752  -1.192  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.745   4.338  -1.645  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.851   1.701  -0.587  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.856   0.418  -0.082  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.568  -2.187   0.289  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.117  -3.013   0.374  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.421  -2.692  -1.217  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.323  -1.126   0.257  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.606  -0.786  -1.318  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.993   1.424  -0.812  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.978   2.249   0.437  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.673   0.962   0.613  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.502   0.379   1.925  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.871   2.144   1.670  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.160   1.340   0.855  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.781  -0.385   0.883  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.277   1.409  -1.540  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.122  -1.159  -1.874  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.001   1.375  -1.922  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.262   1.925  -0.245  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.190  -2.178   0.365  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.094  -4.386   1.282  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.253  -3.630   1.766  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.125  -1.639   1.149  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.199   0.280   0.596  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.109   2.559  -0.319  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.997   5.222  -2.306  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.244   4.785  -0.739  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.099   3.658  -2.209  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.937   2.108  -0.917  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    6
CONECT    4    5   33   34
CONECT    5   35   36   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41
CONECT    9   10   42   43
CONECT   10   11   11
CONECT   11   12   27
CONECT   12   13   13   18
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   17
CONECT   17   18   18   46
CONECT   18   19
CONECT   19   20   47
CONECT   20   21   21   27
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   26
CONECT   24   25
CONECT   25   50   51   52
CONECT   26   27   27   53
END

HMDB0247967
     RDKit          3D
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    3.5414   -2.2215   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.9797   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1857    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.3451    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.1542    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.3868    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    0.5545   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.5217   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.9882   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    0.0372   -0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.3251   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -1.6239    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -2.4807    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -3.7511    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -4.1955    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -5.7979    2.2650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -3.3440    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.0673    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.2797    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.0541    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.6967    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9682   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.4748   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    3.7517   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    4.3382   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7008   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.4183   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.1865    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0128    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -2.6917   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -1.1261    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.7861   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.4243   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2493    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.9621    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.3787    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.1442    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    1.3403    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.3846    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.4092   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.1589   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3754   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    1.9252   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.1784    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -4.3858    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -3.6301    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -1.6388    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.2800    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    2.5592   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    5.2219   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    4.7850   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    3.6582   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1085   -0.9170 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 11  1  0
 18 12  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acranil dihydrochloride	HMDB
Chlormetacrine	HMDB

Chemical Formula

C₂₁H₂₆ClN₃O₂

Average Molecular Weight

387.91

Monoisotopic Molecular Weight

387.1713548

IUPAC Name

1-[(6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene)amino]-3-(diethylamino)propan-2-ol

Traditional Name

1-[(6-chloro-2-methoxy-10H-acridin-9-ylidene)amino]-3-(diethylamino)propan-2-ol

CAS Registry Number

Not Available

SMILES

CCN(CC)CC(O)CN=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2

InChI Identifier

InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)

InChI Key

UDDPPYHULIXFDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Chloroquinoline
Aminoquinoline
Haloquinoline
4-aminoquinoline
Anisole
Aminopyridine
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Secondary amine
Ether
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Alcohol
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.97	ALOGPS
logP	3.68	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.76 m³·mol⁻¹	ChemAxon
Polarizability	43.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.599	30932474
DeepCCS	[M-H]-	191.241	30932474
DeepCCS	[M-2H]-	225.524	30932474
DeepCCS	[M+Na]+	200.902	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol	CCN(CC)CC(O)CN=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2	4376.5	Standard polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol	CCN(CC)CC(O)CN=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2	3128.7	Standard non polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol	CCN(CC)CC(O)CN=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2	3363.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C	3162.9	Semi standard non polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C	3043.2	Standard non polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C	3778.0	Standard polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TBDMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C(C)(C)C	3434.2	Semi standard non polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TBDMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C(C)(C)C	3426.1	Standard non polar	33892256
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol,2TBDMS,isomer #1	CCN(CC)CC(CN=C1C2=CC(OC)=CC=C2N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=CC=C12)O[Si](C)(C)C(C)(C)C	3870.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9130000000-29a464f5dabfb09cafd4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 10V, Positive-QTOF	splash10-0079-0009000000-adedcf0619a6f0687f0e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 20V, Positive-QTOF	splash10-0006-2498000000-12681ed9bd01421d1fa2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 40V, Positive-QTOF	splash10-006x-7392000000-6542702fe81c0c4138a2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 10V, Negative-QTOF	splash10-000i-0019000000-fc30f1c08a15c3be59e3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 20V, Negative-QTOF	splash10-00dr-6059000000-b7c647ee6709901eeb16	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 40V, Negative-QTOF	splash10-00dl-9040000000-125a7f39f27a367e8d8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 10V, Positive-QTOF	splash10-000i-0009000000-ec5798620395ea663966	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 20V, Positive-QTOF	splash10-00dr-0289000000-35651f81455a452070c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 40V, Positive-QTOF	splash10-0btj-7592000000-26ba263155eb92a317d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 10V, Negative-QTOF	splash10-000i-0019000000-b9b22efe65c74dfc2083	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 20V, Negative-QTOF	splash10-053l-2093000000-b2d2951bc5d49bbfdc6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol 40V, Negative-QTOF	splash10-0006-2090000000-b3edba414e984ac70045	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

91928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101742

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 1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol (HMDB0247967)

MOL for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

3D MOL for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

3D SDF for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

3D-SDF for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

PDB for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

3D PDB for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

SMILES for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

INCHI for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

Structure for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

3D Structure for HMDB0247967 (1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra