Nitric acid--butane-1,1,1-triol (3/1)

CAS Number: 41407-09-4

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CCCC(O)(O)O.[O-][N+](O)=O.[O-][N+](O)=O.[O-][N+](O)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: low

Formula

HNO3.HNO3.HNO3.C4H10O3

Molecular Weight

106.12

Drug-likeness

-4.1386

CAS

41407-09-4

InChI key

CEDJBSFAUCECLU-UHFFFAOYSA-N

SMILES

CCCC(O)(O)O.[O-][N+](O)=O.[O-][N+](O)=O.[O-][N+](O)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: low | Reproductive effective: low

Molecule Information
Related CAS

Property	Value
CAS Number	41407-09-4
Molecule Name	Nitric acid--butane-1,1,1-triol (3/1)
Molecular Formula	HNO3.HNO3.HNO3.C4H10O3
SMILES	CCCC(O)(O)O.[O-][N+](O)=O.[O-][N+](O)=O.[O-][N+](O)=O
InChI	InChI=1S/C4H10O3.3HNO3/c1-2-3-4(5,6)7;32-1(3)4/h5-7H,2-3H2,1H3;3(H,2,3,4)
InChI Key	CEDJBSFAUCECLU-UHFFFAOYSA-N
CanonicalSyTyLFy	f3241019556c0ee1
TotalMolweight	295.156
Molecular Weight	106.12
MonoisotopicMass	106.062995
CLogP	0.267
CLogS	-0.518
H Acceptors	3
H Donors	3
TotalSurfaceArea	82.74
Relative PSA	0.47498
PolarSurfaceArea	60.69
Drug-likeness	-4.1386
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	low
Nasty Functions	orthoester/acid
Shape Index	0.71429
Molecula Flexibility	0.74779
Molecular Complexity	0.64864
Fragments	4
Non HAtoms	7
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	2
Sp3Atoms	7
Symmetricatoms	2

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ