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:	21
	Name:	protoporphyrin IX
	Description:
	Labels:
	CAS:	553-12-8
	InChi Code:	InChI=1S/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-17,20-21,36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,27-14-,30-15-,31-16-

Properties

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

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