Molecule

Urea; Compd. with H2O2 (1:1)

AlkaPlorer ID: AK317191

Synonym: Carbamide peroxide, Urea peroxohydrate, Hydrogen peroxide carbamide, Exterol, Hydroperit, Hyperol, Ortizon, Percarbamid, Perhydrit, Perhydrol-urea, Thenardol

IUPAC Name: urea

Structure

SMILES: N=C(N)O

InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N

Reference

PubChem CID: 1176

CAS: 57-13-6

SuperNatural Ⅲ: SN0439013

NPASS: NPC142330

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Castanea mollissima	Castanea	Fagaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pteromys volans	Pteromys	Sciuridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Chlamydomonas reinhardtii	Chlamydomonas	Chlamydomonadaceae	Chlamydomonadales	Chlorophyceae	Chlorophyta	Viridiplantae	Eukaryota
Daphnia magna	Daphnia	Daphniidae	Diplostraca	Branchiopoda	Arthropoda	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 60.056

TPSA？: 70.10000000000001

MolLogP？: -0.5621299999999998

Number of H-Donors: 3

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus anthracis	Anthrax lethal factor	Potency	31622.8	nM	None
Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Urease subunit alpha/Urease subunit beta	Ki	6470000.0	nM	10.1016/j.bmc.2016.07.052
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	39810.7	nM	None
Homo sapiens	Caco-2	logPapp	-5.34	None	10.1016/j.bmc.2009.08.022
Homo sapiens	Chromobox protein homolog 1	Potency	100000.0	nM	None
Homo sapiens	Complement C5	Activity	nan	None	10.1016/j.bmc.2019.115052
Homo sapiens	DNA polymerase iota	Potency	89125.1	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	5.48	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	6.17	%	10.6019/CHEMBL4808148
Homo sapiens	Homo sapiens	Fa	100.0	%	10.1021/jm991156g
Homo sapiens	Homo sapiens	Peff	1.4	None	10.1021/jm9810102
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	74978.0	nM	None
Homo sapiens	Olfactory receptor 51E2	EC50	23.0	nM	None
Homo sapiens	Olfactory receptor 51E2	Ratio	0.58	None	None
Homo sapiens	Peroxisome proliferator-activated receptor delta	Potency	44.7	nM	None
Homo sapiens	Prelamin-A/C	Potency	794.3	nM	None
Homo sapiens	Rap guanine nucleotide exchange factor 3	Potency	125892.5	nM	None
Homo sapiens	Skin	log Kp	-7.39	None	10.1016/j.bmc.2007.07.050
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	87.46	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	105.91	%	10.1124/mol.112.084152
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	28183.8	nM	None
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC99.9	nan	None	10.1039/C5MD00275C
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	nan	None	10.1039/C5MD00275C
Rattus norvegicus	Brain	logPapp	-6.05	None	10.1021/jm901846t
Rattus norvegicus	Rattus norvegicus	Activity	0.94	mEq/L	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	0.95	mEq/L	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	1.91	mEq/L	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	1.94	mEq/L	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	2.73	ml	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	2.82	mEq/L	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	5.13	ml	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	6.3	ml	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	187.91	%	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Activity	230.76	%	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Pc	8.2e-07	cm s-1	10.1021/jm00180a022
Rattus norvegicus	Rattus norvegicus	Ratio	0.93	None	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Ratio	0.96	None	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Ratio	1.9	None	10.1007/s00044-012-0086-y
Rattus norvegicus	Rattus norvegicus	Ratio	4.6	None	10.1007/s00044-012-0086-y
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	18.24	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.04168	None	10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.03	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	19.36	%	10.21203/rs.3.rs-23951/v1
Staphylococcus aureus	Staphylococcus aureus	MBC99.9	nan	None	10.1039/C5MD00275C
Staphylococcus aureus	Staphylococcus aureus	MIC	nan	None	10.1039/C5MD00275C
None	ADMET	permeability	1.4	10'-4 cm/s	10.1021/jm901846t
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx900326k
None	Liposome	Other	23.0	None	10.1021/jm991156g
None	Liposome	Other	26.0	None	10.1021/jm991156g
None	No relevant target	CLogP	-2.11	None	10.1021/jm9810102
None	No relevant target	Daq	15.5	10'-6cm2/s	10.1021/jm901846t
None	No relevant target	LogP	-2.8	None	10.1021/jm00180a022
None	No relevant target	LogP	-2.01	None	10.1021/jm049549p
None	No relevant target	LogP	-1.64	None	10.1021/jm901846t
None	No relevant target	LogP	-1.09	None	10.1021/jm00381a013
None	No relevant target	LogP	1.0	None	10.1021/acs.jmedchem.0c00415
None	No relevant target	Log Pmic	-0.12	None	10.1021/jm960068i
None	No relevant target	pKa	26.95	None	10.1016/j.bmc.2012.05.073
None	No relevant target	pKa	nan	None	10.1021/jm9810102

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004790	CC(C(=O)O)C(=O)NC(N)=O>>NC(N)=O	R10778
AKRT004791	CC(C(=O)O)C(=O)O.NC(N)=O>>CC1C(=O)NC(=O)NC1=O	MNXR148424
AKRT009441	CCCCNC(=N)N>>NC(N)=O	enzymemap_78948
AKRT009531	CCCNC(=N)N>>NC(N)=O	enzymemap_78947
AKRT009640	CCNC(=N)N>>NC(N)=O	enzymemap_78946
AKRT010447	CN(CC(=O)O)C(=N)N>>CNCC(=O)O.NC(N)=O	None
AKRT010448	CN(CC(=O)O)C(=N)N>>NC(N)=O	CREATINASE-RXN
AKRT010654	CNC(=N)N>>NC(N)=O	METHYLGUANIDINASE-RXN
AKRT010703	CNCC(=O)O.NC(N)=O>>CN1CC(=O)NC1=N	MNXR155018
AKRT015663	N#CN>>NC(N)=O	R00778
AKRT015845	N=C(N)N>>NC(N)=O	enzymemap_78949
AKRT015854	N=C(N)NCC(=O)O>>NC(N)=O	enzymemap_78967
AKRT015856	N=C(N)NCCC(=O)O>>NC(N)=O	enzymemap_78722
AKRT015857	N=C(N)NCCC(=O)O>>NC(N)=O.NCCC(=O)O	None
AKRT015867	N=C(N)NCCCC(=O)C(=O)O>>NC(N)=O	RXN-7565
AKRT015872	N=C(N)NCCCC(=O)O>>NC(N)=O	GUANIDINOBUTYRASE-RXN
AKRT015873	N=C(N)NCCCC(=O)O>>NC(N)=O.NCCCC(=O)O	None
AKRT015883	N=C(N)NCCCCC(=O)O>>NC(N)=O	enzymemap_79036
AKRT015885	N=C(N)NCCCCCC(=O)O>>NC(N)=O	enzymemap_79037
AKRT015887	N=C(N)NCCCCCCCN>>NC(N)=O	enzymemap_78975
AKRT015888	N=C(N)NCCCCCCN>>NC(N)=O	enzymemap_78974
AKRT015889	N=C(N)NCCCCCN>>NC(N)=O	enzymemap_78973
AKRT015891	N=C(N)NCCCCN.NC(N)=O>>N=C(N)NCCCCNC(=N)N	DIGUANIDINOBUTANASE-RXN
AKRT015901	N=C(N)NCCCCN>>NC(N)=O	AGMATIN-RXN
AKRT015902	N=C(N)NCCCCN>>NC(N)=O.NCCCCN	None
AKRT015906	N=C(N)NCCCCNC(=N)N>>NC(N)=O	enzymemap_78970
AKRT015909	N=C(N)NCCCCNCCCN>>NC(N)=O	RXN-12515
AKRT015924	N=C(N)NCCCC[C@H](N)C(=O)O>>NC(N)=O	enzymemap_78712
AKRT015929	N=C(N)NCCC[C@@H](C(=O)O)N1CCC1=O>>NC(N)=O	enzymemap_78984
AKRT015942	N=C(N)NCCC[C@@H](N)C(=O)O>>NC(N)=O	R02458
AKRT016099	N=C(N)NCCC[C@H](N)C(=O)O>>NC(N)=O	ARGINASE-RXN
AKRT016100	N=C(N)NCCC[C@H](N)C(=O)O>>NC(N)=O.NCCC[C@H](N)C(=O)O	None
AKRT016226	N=C(N)NCCC[C@H](O)C(=O)O>>NC(N)=O	enzymemap_78709
AKRT016235	N=C(N)NCCS(=O)(=O)O>>NC(N)=O	enzymemap_79035
AKRT016239	N=C(N)NCC[C@@H](O)[C@@H](C(=O)O)N1CCC1=O>>NC(N)=O	3.5.3.22-RXN
AKRT016240	N=C(N)NCC[C@@H](O)[C@@H](C(=O)O)N1CCC1=O>>NC(N)=O.NCC[C@@H](O)[C@@H](C(=O)O)N1CCC1=O	None
AKRT016252	N=C(N)NOCC[C@H](N)C(=O)O>>NC(N)=O	RXN-34
AKRT016255	N=C(N)N[C@@H](CC(=O)O)C(=O)O>>NC(N)=O	enzymemap_78747
AKRT016257	N=C(N)N[C@@H](CCC(=O)O)C(=O)O>>NC(N)=O	enzymemap_78748
AKRT016262	N=C(N)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]>>NC(N)=O	enzymemap_78716
AKRT016264	N=C(N)Nc1ccc(CC(=O)O)c([N+](=O)[O-])c1>>NC(N)=O	enzymemap_78715
AKRT016267	N=C(N)Nc1cccc([N+](=O)[O-])c1>>NC(N)=O	enzymemap_78714
AKRT016305	N=C(O)[C@@H](N)CCCN.NC(N)=O>>N=C(N)NCCC[C@H](N)C(N)=O	MNXR133600
AKRT017018	NC(=O)NC(=O)CC(=O)O>>NC(N)=O	3.5.1.95-RXN
AKRT017021	NC(=O)NC(=O)O>>NC(N)=O	R00774
AKRT017037	NC(=O)NC(N)=O>>NC(N)=O	enzymemap_77938
AKRT017041	NC(=O)NC(NC(N)=O)C(=O)O>>NC(=O)N[C@@H](O)C(=O)O.NC(N)=O	None
AKRT017046	NC(=O)NC(NC(N)=O)C(=O)O>>NC(N)=O	ALLANTOICASE-RXN
AKRT017094	NC(=O)NCNC(N)=O>>NC(N)=O	enzymemap_78976
AKRT017119	NC(=O)N[C@@H](O)C(=O)O.NC(N)=O>>NC(=O)NC(NC(N)=O)C(=O)O	R02422
AKRT017121	NC(=O)N[C@@H](O)C(=O)O>>NC(N)=O	UREIDOGLYCOLATE-LYASE-RXN
AKRT017122	NC(=O)N[C@@H](O)C(=O)O>>NC(N)=O.O=CC(=O)O	None
AKRT017136	NC(=O)N[C@H](N)C(=O)O>>NC(N)=O	33871
AKRT017446	NC(N)=O.NC(=O)N[C@@H](O)C(=O)O>>NC(=O)NC(NC(N)=O)C(=O)O	enzymemap_78994
AKRT017447	NC(N)=O.NCCC(=O)O>>N=C(N)NCCC(=O)O	GUANIDINOPROPIONASE-RXN
AKRT017448	NC(N)=O.NCCCC(=O)O>>N=C(N)NCCCC(=O)O	R01990
AKRT017449	NC(N)=O.NCCCC(N)C(=O)O>>N=C(N)NCCC[C@H](N)C(=O)O	MNXR179137
AKRT017450	NC(N)=O.NCCCC(O)C(=O)O>>N=C(N)NCCC[C@H](N)C(=O)O	MNXR133601
AKRT017451	NC(N)=O.NCCCCS>>N=C(N)SCCCCN	MNXR133811
AKRT017452	NC(N)=O.NCCCC[C@H](N)C(=O)O>>N=C(N)NCCCC[C@H](N)C(=O)O	MNXR133602
AKRT017453	NC(N)=O.NCCC[C@@H](N)C(=O)O>>N=C(N)NCCC[C@@H](N)C(=O)O	D-ARGINASE-RXN
AKRT017454	NC(N)=O.N[C@@H](CC(=O)O)C(=O)O>>N=C(N)N[C@@H](CC(=O)O)C(=O)O	AMIDINOASPARTASE-RXN
AKRT017455	NC(N)=O.Nc1ccc(C(=O)O)cc1[N+](=O)O>>N=C(N)Nc1ccc(C(=O)O)cc1[N+](=O)O	MNXR133823
AKRT017456	NC(N)=O.Nc1ccc(CC(=O)O)c([N+](=O)O)c1>>N=C(N)Nc1ccc(CC(=O)O)c([N+](=O)O)c1	MNXR133821
AKRT017457	NC(N)=O.Nc1cccc([N+](=O)O)c1>>N=C(Nc1ccccc1)N[N+](=O)O	MNXR133830
AKRT017458	NC(N)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)O>>NC(=O)NC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	None
AKRT017459	NC(N)=O.O=C(O)O>>NC(=O)NC(=O)O	R00774
AKRT017460	NC(N)=O.O=C=O>>NC(=O)NC(=O)O	UREA-CARBOXYLASE-RXN
AKRT017461	NC(N)=O.O=C=O>>NC(=O)NC(N)=O	MNXR134580
AKRT017462	NC(N)=O.O=CC(=O)O>>NC(=O)N[C@@H](O)C(=O)O	R00776
AKRT017463	NC(N)=O>>N=C(N)N	MNXR172444
AKRT017464	NC(N)=O>>N=C=O	25338
AKRT017465	NC(N)=O>>NC(=O)O	25342
AKRT017466	NC(N)=O>>O=C=O	UREASE-RXN
AKRT018438	NCNC(N)=O>>NC(N)=O	enzymemap_78976
AKRT023658	O=C=O>>NC(N)=O	None
AKRT024107	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1>>NC(N)=O	MNXR103755