ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Azithromycin

Azithromycin

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
O([C@@H]1[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)[C@@H3])[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)C3=O)C		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@@H]1[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)[C@@H3])[C@H](C(O[C@@H]([C@@](O)(C(=O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@@H]1[C@H]([C@H](O[C@@H]2O[C@H](C(=O)[C@](OC)(C2)C)[C@@H3])[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1O[C@@H](C[C@H](N(C)C)[C@H]1O)C		EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1([C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)[C@@H3])[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)O		EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)[C@@H3])[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C	170454622	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1(O[C@@H](C[C@H](N(C)C)[C@H]1O)C)O	12309184	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@@H]1[C@H](C(=O)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C	56961959	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1(O[C@H]([C@H](O)[C@](OC)(C1)C)[C@@H3])O	443504	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@@H]1[C@H](C([C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)O)C)[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C		EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1O[C@H]([C@H](O)[C@](OC)(C1)C)[C@@H3]	89372150	EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@@H]1[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)C(C2)(C)O)[C@@H3])[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](N(C[C@@H](C[C@]1(O)C)[C@@H3])C)C)C)[C@@H2]C)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C		EAWAG_RULE_BT0023_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O([C@H]([C@H]([C@H](O[C@@H]1O[C@H]([C@H](O)[C@](OC)(C1)C)[C@@H3])[C@H](C([O-])=O)C)C)[C@@](C[C@H](CN([C@@H]([C@H]([C@@](C([C@@H2]C)O)(O)C)O)C)C)[C@@H3])(O)C)[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C		EAWAG_RULE_BT0024_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)C)O)(C)O	9851445		CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O>>CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)C)O)(C)O		Abiotic environment (REFTPS )	Environmental
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	168720537		CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O>>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O		Biotic (REFTPS )	Environmental

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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) ⓘ
3.243	4.02	-26.6641	30.6841		208.64	12.5

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	6.774
Aliphatic Amines	Daphnid	48-hr	LC50	1.0213
Aliphatic Amines	Green Algae	96-hr	EC50	0.5295
Esters	Fish	96-hr	LC50	5.454
Esters	Daphnid	48-hr	LC50	11.0479
Esters	Green Algae	96-hr	EC50	3.7596
Esters	Fish (SW)	96-hr	LC50	7.8422
Esters	Mysid	96-hr	LC50	4.4323
Esters	Fish	14-day	LC50	48.2012
Neutral Organics	Fish	96-hr	LC50	9.4389
Neutral Organics	Daphnid	48-hr	LC50	6.4584
Neutral Organics	Green Algae	96-hr	EC50	10.4026
Neutral Organics	Fish (SW)	96-hr	LC50	12.0275
Neutral Organics	Mysid	96-hr	LC50	2.275

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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.