2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(6-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

Formula:C34H22N6O12S4 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(6-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is not a drug-like molecule.

MolName	2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(6-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
MolecularFormula	C34H22N6O12S4
Smiles	OS(c1cccc2c1ccc1nn(-c3cc(S(O)(=O)=O)c(/C=C/c(ccc(-n4nc5c(cccc6)c6c(S(O)(=O)=O)cc5n4)c4)c4S(O)(=O)=O)cc3)nc12)(=O)=O
InChI	InChI=1S/C34H22N6O12S4/c41-53(42,43)29-7-3-6-26-24(29)14-15-27-33(26)37-39(35-27)21-12-10-19(30(16-21)54(44,45)46)8-9-20-11-13-22(17-31(20)55(47,48)49)40-36-28-18-32(56(50,51)52)23-4-1-2-5-25(23)34(28)38-40/h1-18H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50
InChIK	GXOZHJXWRMCPJG-UHFFFAOYSA-N
TotalMolweight	834.843
Molweight	834.843
MonoisotopicMass	834.017854
CLogP	-1.3092
CLogS	-3.23
H Acceptors	18
H Donors	4
TotalSurfaceArea	530.6
Relative PSA	0.4228
PolarSurfaceArea	312.42
Druglikeness	0.37389
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.44643
Fragments	1
Non HAtoms	56
NonCHAtoms	22
Electronegative Atoms	22
Rotatable Bond	8
Rings Closures	8
Small Rings	8
Aromatic Rings	8
Aromatic Atoms	38
Sp3Atoms	8
Symmetricatoms	4
Aromatic Nitrogens	6
AcidicOxygens	4
StereoCon

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1 - 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(6-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid | 2 - 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(6-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

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