ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Itraconazole

Itraconazole

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
ClC1=C([C@](O)(OCC([C@@H2]OC2=CC=C(N3CCN(CC3)C4=CC=C(N5C(=O)N(N=C5)C(CC)C)C=C4)C=C2)=O)[C@@H2]N6N=CN=C6)C=CC(Cl)=C1		EAWAG_RULE_BT0023_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](CO2)C=O)[C@@H2]N3N=CN=C3)C=CC(Cl)=C1		EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1(=CC=C(N2CCN(CC2)C3=CC=C(N4C(=O)N(N=C4)C(CC)C)C=C3)C=C1)O	4445081	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](CO2)[C@@H2]OC3=CC=C(N4CCN(CC4)C5=CC=C(N6C(=O)N(N=C6)C(CC)C)C=C5)C=C3)[C@@H2]N7N=CN=C7)C=CC=C1		EAWAG_RULE_BT0029		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1=C([C@@]2(O[C@H](CO2)[C@@H2]OC3=CC=C(N4CCN(CC4)C5=CC=C(N6C(=O)N(N=C6)C(CC)C)C=C5)C=C3)[C@@H2]N7N=CN=C7)C=CC(Cl)=C1		EAWAG_RULE_BT0029		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](CO2)[C@@H2]OC3=CC=C(N(CC=O)CCNC4=CC=C(N5C(=O)N(N=C5)C(CC)C)C=C4)C=C3)[C@@H2]N6N=CN=C6)C=CC(Cl)=C1		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](CO2)[C@@H2]OC3=CC=C(NCCN(CC=O)C4=CC=C(N5C(=O)N(N=C5)C(CC)C)C=C4)C=C3)[C@@H2]N6N=CN=C6)C=CC(Cl)=C1		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](C(O2)O)[C@@H2]OC3=CC=C(N4CCN(CC4)C5=CC=C(N6C(=O)N(N=C6)C(CC)C)C=C5)C=C3)[C@@H2]N7N=CN=C7)C=CC(Cl)=C1		EAWAG_RULE_BT0073		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
ClC1=C([C@@]2(O[C@H](CO2)[C@@H2]OC3=CC=C(N4CCN(CC4)C5=CC=C(N6C(=O)NN=C6)C=C5)C=C3)[C@@H2]N7N=CN=C7)C=CC(Cl)=C1	71510284	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(CC)(C)O	6568	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )

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EPA EPISUITE – Environmental Fate

Predicted log KOW ⓘ	Experimental log KOW ⓘ	Predicted log KAW ⓘ	Predicted log KOA ⓘ	Experimental log KOA ⓘ	BCF (L/kg wet-wt) ⓘ	BAF (L/kg wet-wt) ⓘ
6.164	5.66	-20.2875	25.9475		2520.39	77.3

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Hydrazines	Fish	96-hr	LC50	0.0682
Hydrazines	Daphnid	48-hr	LC50	0.66
Hydrazines	Green Algae	96-hr	EC50	0.3109
Hydrazines	Mysid	96-hr	LC50	0.0376
Neutral Organics	Fish	96-hr	LC50	0.2993
Neutral Organics	Daphnid	48-hr	LC50	0.2383
Neutral Organics	Green Algae	96-hr	EC50	0.7179
Neutral Organics	Fish (SW)	96-hr	LC50	0.3852
Neutral Organics	Mysid	96-hr	LC50	0.024
Triazoles (Non-Fused)	Fish	96-hr	LC50	0.2359
Triazoles (Non-Fused)	Daphnid	48-hr	LC50	0.6893
Triazoles (Non-Fused)	Green Algae	96-hr	EC50	0.263
Triazoles (Non-Fused)	Fish (SW)	96-hr	LC50	0.4049
Triazoles (Non-Fused)	Mysid (SW)	96-hr	LC50	0.0448

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DISCLAIMER

ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.