ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Cefazolin

Cefazolin

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
S1[C@H]2N(C(=O)[C@H]2NC(=O)CN3N=NN=C3)C(C(C1)(CSC=4SC(=NN4)C)O)C(O)=O		EAWAG_RULE_BT0021_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2N)C(=C(C1)CSC=3SC(=NN3)C)C(O)=O	6350581	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(=O)(CN1N=NN=C1)O	543207	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)CN3N=NN=C3)C(=C(C1)CSC=4S(C(=NN4)C)=O)C(O)=O		EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)CN3N=NN=C3)C(=C(C1)CS(C=4SC(=NN4)C)=O)C(O)=O		EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1([C@H]2N(C(=O)[C@H]2NC(=O)CN3N=NN=C3)C(=C(C1)CSC=4SC(=NN4)C)C(O)=O)=O	11408795	EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)C2O)C(=C(C1)CSC=3SC(=NN3)C)C(O)=O		EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC(=O)CN1N=NN=C1	285124	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SCC(=C(N1C([C@@H](C1=O)NC(=O)CN2N=NN=C2)=O)C(O)=O)CSC=3SC(=NN3)C		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)CN3N=NN=C3)C(=C(C1)C=O)C(O)=O		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SC=1SC(=NN1)C	122396	EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S[C@H]1N(C(=O)[C@H]1NC(=O)CN2N=NN=C2)C(=C(C=O)CSC=3SC(=NN3)C)C(O)=O		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@@H](NC(=C(C1)CSC=2SC(=NN2)C)C(O)=O)[C@@H](C(=O)[O-])NC(=O)CN3N=NN=C3		EAWAG_RULE_BT0430		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) ⓘ
-2.1924	-0.58	-21.0849	20.5049		3.16	0.9

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Neutral Organics	Fish	96-hr	LC50	774873.125
Neutral Organics	Daphnid	48-hr	LC50	346714.875
Neutral Organics	Green Algae	96-hr	EC50	96451.4141
Neutral Organics	Fish (SW)	96-hr	LC50	960555.75
Neutral Organics	Mysid	96-hr	LC50	4098817.5
Amides	Fish	96-hr	LC50	130937.6172
Amides	Daphnid	48-hr	LC50	188178.75
Amides	Green Algae	96-hr	EC50	6204.2964
Amides	Fish (SW)	96-hr	LC50	81759.5547
Amides	Mysid (SW)	96-hr	LC50	2291.282

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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.