ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Cefalexin

Cefalexin

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)C3=CC=CC=C3)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(C3=CC=CC=C3)=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)C1=CC=CC=C1)O	70134	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1([C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C3=CC=CC=C3)C(=C(C1)C)C(O)=O)=O	22801955	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)C1=CC=CC=C1	729987	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SCC(=C(N1C([C@@H](C1=O)NC(=O)[C@H](N)C2=CC=CC=C2)=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)C2=CC=CC=C2)C(=C(C=O)C)C(O)=O		EAWAG_RULE_BT0259		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)C2=CC=CC=C2		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) ⓘ
0.4046	0.65	-14.9468	15.5968		3.16	1.08

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	5143.6206
Aliphatic Amines	Daphnid	48-hr	LC50	524.0756
Aliphatic Amines	Green Algae	96-hr	EC50	589.8736
Neutral Organics	Fish	96-hr	LC50	46542.9688
Neutral Organics	Daphnid	48-hr	LC50	23330.2246
Neutral Organics	Green Algae	96-hr	EC50	10379.7988
Neutral Organics	Fish (SW)	96-hr	LC50	58122.457
Neutral Organics	Mysid	96-hr	LC50	107798.8203
Amides	Fish	96-hr	LC50	10976.375
Amides	Daphnid	48-hr	LC50	13096.46
Amides	Green Algae	96-hr	EC50	814.5523
Amides	Fish (SW)	96-hr	LC50	8349.5674
Amides	Mysid (SW)	96-hr	LC50	344.9164

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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.