Mrv1652309272007342D          

 11 11  0  0  0  0            999 V2000
 9980.8636 9979.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1527 9978.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4383 9979.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7236 9978.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7236 9977.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4381 9977.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1527 9977.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.0107 9977.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.5766 9978.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4380 9976.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1508 9976.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003805

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <INCHI_KEY>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.81738516647897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.224511573333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.807246236597697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895506955382694

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.0861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4849

> <NAME>
Vanillin

> <CAS>
121-33-5

> <SYNONYMS>
2-Methoxy-4-formylphenol; 3-Methoxy-4-hydroxybenzaldehyde; 4-Formyl-2-methoxyphenol; 4-hydroxy 3-methoxybenzaldehyde; 4-Hydroxy-3-methoxy-benzaldehyde; 4-Hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin; 4-hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-5-methoxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; Benzaldehyde, 4-hydroxy-3-methoxy-; Lioxin; M-Methoxy-p-hydroxybenzaldehyde; Methyl-Protocatechualdehyde; Methylprotcatechuic aldehyde; Methylprotocatechuic aldehyde; Oleo-Resins vanilla; Oleo-Resins vanilla-bean; Oleoresin vanilla; P-Hydroxy-m-methoxybenzaldehyde; P-Vanillin; Propenylguaethol; Protocatechualdehyde 3-methyl ether; trans-2-Ethoxy-5-(1-propenyl)phenol; Vanilin; Vaniline; Vanilla; Vanilla oleoresin; VANILLA, OLEORESIN (VANILLA SPP.); Vanillaldehyde; Vanillic aldehyde; Vanillin (3-methoxy-4-hydroxy- benzaldehyde); Vanillin (natural); Vanillin (NF); Vanillin sodium salt; Vanilline; Zimco

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Synthetic Compound; Food Additive

$$$$