ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Cefradine

Cefradine

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)[C@H](N)C=3CC=CCC3)C(C(C1)(C)O)C(O)=O		EAWAG_RULE_BT0021_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)C(C=3CC=CCC3)=O)C(=C(C1)C)C(O)=O		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2N)C(=C(C1)C)C(O)=O	33498	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(=O)([C@H](N)C=1CC=CCC1)O	1268102	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1([C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C=3CC=CCC3)C(=C(C1)C)C(O)=O)=O	157010648	EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)C2O)C(=C(C1)C)C(O)=O		EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC(=O)[C@H](N)C=1CC=CCC1	67644759	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SCC(=C(N1C([C@@H](C1=O)NC(=O)[C@H](N)C=2CC=CCC2)=O)C(O)=O)C		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S[C@H]1N(C(=O)[C@H]1NC(=O)[C@H](N)C=2CC=CCC2)C(=C(C=O)C)C(O)=O		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C=3CCCCC3)C(=C(C1)C)C(O)=O	101668599	EAWAG_RULE_BT0291_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C3CC=CCC3)C(=C(C1)C)C(O)=O		EAWAG_RULE_BT0291_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@@H](NC(=C(C1)C)C(O)=O)[C@@H](C(=O)[O-])NC(=O)[C@H](N)C=2CC=CCC2		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) ⓘ
0.4072		-13.5107	13.9179		3.16	1.06

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	7469.6724
Aliphatic Amines	Daphnid	48-hr	LC50	739.8865
Aliphatic Amines	Green Algae	96-hr	EC50	880.6145
Neutral Organics	Fish	96-hr	LC50	77343.8281
Neutral Organics	Daphnid	48-hr	LC50	37910.043
Neutral Organics	Green Algae	96-hr	EC50	15373.332
Neutral Organics	Fish (SW)	96-hr	LC50	96446.0313
Neutral Organics	Mysid	96-hr	LC50	210856.0313
Amides	Fish	96-hr	LC50	17078.627
Amides	Daphnid	48-hr	LC50	21139.7559
Amides	Green Algae	96-hr	EC50	1159.988
Amides	Fish (SW)	96-hr	LC50	12494.96
Amides	Mysid (SW)	96-hr	LC50	478.1028

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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.