20737 -OEChem-10061700243D 16 16 0 0 0 0 0 0 0999 V2000 -0.0597 3.0515 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 -2.0239 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.8546 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 1.1919 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 0.4159 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1463 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -0.9784 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.4821 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 -1.6425 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 1.1241 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -0.9123 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -2.7301 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 1.9788 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 1.4750 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 0.5234 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 2.1402 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > DB13513 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKHROXOPRBWBDD-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(Br)C=C(Br)C(O)=C1Br > InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3 > QKHROXOPRBWBDD-UHFFFAOYSA-N > C7H5Br3O > 344.828 > 341.789054 > 1 > 16 > 21.830008940522518 > 1 > 1 > 0 > 0 > 2,4,6-tribromo-3-methylphenol > 4.46 > 4.489359759666666 > -4.36 > 0 > 1 > -1 > 6.511330804395475 > -7.704587987386643 > 20.23 > 55.948499999999996 > 0 > 1 > 1.49e-02 g/l > tribromometacresol > 1 $$$$