Mrv0541 02241204362D          

 22 23  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
T3D1672

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3

> <INCHI_KEY>
QZWKEPYTBWZJJA-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O4

> <MOLECULAR_WEIGHT>
296.2775

> <EXACT_MASS>
296.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.02658786890456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.124239931999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0492025223182218

> <JCHEM_POLAR_SURFACE_AREA>
77.32000000000001

> <JCHEM_REFRACTIVITY>
82.26460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1672

> <NAME>
3,3'-Dimethoxybenzidine-4,4'-diisocyanate

> <CAS>
91-93-0

> <SYNONYMS>
1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethoxy- (9CI); 3, 3'-Dimethoxy-4,4'-biphenyl diisocyanate; 3, 3'-Dimethoxybenzidine-4,4'-diisocyanate; 3,3'-Bianisole-4,4'-isocyanicacid ester - carc; 3,3'-Dimethoxy-4,4'-biphenyl diisocyanate; 3,3'-Dimethoxy-4,4'-biphenylene diisocyanate; 3,3'-Dimethoxy-4,4'-biphenylylene isocyanate; 3,3'-Dimethoxy-4,4'-biphenylylene isocyanic acid ester; 3,3'-DIMETHOXY-4,4'-DIPHENYLENE DIISOCYANATE; 3,3'-Dimethoxy-4,4'-diphenylyl isocyanate; 3,3'-Dimethoxybenzidine-4,4'-diisocyanic acid; 3,3'-Dimethoxybiphenyl-4,4'-diisocyanate; 4,4'-Diisocyanato-3, 3'-dimethoxy-1,1'-biphenyl; 4,4'-Diisocyanato-3,3'-dimethoxy-1,1'-biphenyl; 4,4'-diisocyanato-3,3'-dimethoxybiphenyl; DADI; Dianisidine dIIsocyanate; Dimethoxybenzidine-4,4'-diisocyanate; Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylene ester; Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylylene ester; Isocyanic acid, 3,3'-dimethoxy-4, 4'-biphenylene ester; Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylene ester; Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylylene ester; Isocyanic acid, ester with O,o'-dimethoxybiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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