Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.

Compound

	ID:	12
	Name:	Demeclocycline
	Description:	Most likely used by authors in neutral form for descriptor calculation.
	Labels:
	CAS:	127-33-3
	InChi Code:	InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3;1H/b20-13-;/t6-,7-,14-,15-,21-;/m0./s1

Properties

3T3_NRU_Phototoxicity: Neural red uptake phototoxicity: P - phototoxic, nP - non-phototoxic

Value	Source or prediction
P	experimental value
P	Phototoxicity_window: Acute phototoxicity classifier based on HOMO-LUMO energy gap (EGAP) (Training set)