(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(2,1-ethanediyl) tris(9-octadecenoate)

CAS Number: 97158-30-0

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CCCCCCCCC=CCCCCCCCC(OCCN(C(N(CCOC(CCCCCCCC=CCCCCCCCC)=O)C(N1CCOC(CCCCCCCC=CCCCCCCCC)=O)=O)=O)C1=O)=O

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: low

Formula

C63H111N3O9

Molecular Weight

1054.59

Drug-likeness

-27.147

CAS

97158-30-0

InChI key

HUAKVMICKAXDIC-UHFFFAOYSA-N

SMILES

CCCCCCCCC=CCCCCCCCC(OCCN(C(N(CCOC(CCCCCCCC=CCCCCCCCC)=O)C(N1CCOC(CCCCCCCC=CCCCCCCCC)=O)=O)=O)C1=O)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: low | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	97158-30-0
Molecule Name	(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(2,1-ethanediyl) tris(9-octadecenoate)
Molecular Formula	C63H111N3O9
SMILES	CCCCCCCCC=CCCCCCCCC(OCCN(C(N(CCOC(CCCCCCCC=CCCCCCCCC)=O)C(N1CCOC(CCCCCCCC=CCCCCCCCC)=O)=O)=O)C1=O)=O
InChI	InChI=1S/C63H111N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(67)73-55-52-64-61(70)65(53-56-74-59(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(72)66(62(64)71)54-57-75-60(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,3
InChI Key	HUAKVMICKAXDIC-UHFFFAOYSA-N
CanonicalSyTyLFy	6bb840e1c2a86744
TotalMolweight	1054.59
Molecular Weight	1054.59
MonoisotopicMass	1053.83203
CLogP	20.902
CLogS	-13.712
H Acceptors	12
TotalSurfaceArea	944.16
Relative PSA	0.12592
PolarSurfaceArea	139.83
Drug-likeness	-27.147
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Shape Index	0.6
Molecula Flexibility	0.61893
Molecular Complexity	0.80599
Fragments	1
Non HAtoms	75
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	57
Rings Closures	1
Small Rings	1
Sp3Atoms	54
Symmetricatoms	50
Amides	3

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
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100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
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1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
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1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
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100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
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100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
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100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
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100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
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