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10190-99-5 molecular structure
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sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylate

ChemBase ID: 133843
Molecular Formular: C17H10NNaO7
Molecular Mass: 363.25357
Monoisotopic Mass: 363.03549595
SMILES and InChIs

SMILES:
COc1cccc2c1cc(c1c2c2c(cc1C(=O)[O-])OCO2)[N+](=O)[O-].[Na+]
Canonical SMILES:
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)[O-].[Na+]
InChI:
InChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKey:
BQVOPWJSBBMGBR-UHFFFAOYSA-M

Cite this record

CBID:133843 http://www.chembase.cn/molecule-133843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylate
IUPAC Traditional name
sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylate
Synonyms
Aristolochic acid sodium salt
Aristolochic acid I sodium salt
CAS Number
10190-99-5
EC Number
233-463-4
MDL Number
MFCD00210760
PubChem SID
162228120
24891454
PubChem CID
154914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9451 external link Add to cart Please log in.
Data Source Data ID
PubChem 154914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3240964  H Acceptors
H Donor LogD (pH = 5.5) 0.85536474 
LogD (pH = 7.4) -0.40555608  Log P 3.0153286 
Molar Refractivity 96.6065 cm3 Polarizability 34.450043 Å3
Polar Surface Area 113.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL expand Show data source
Apperance
orange-brown powder expand Show data source
RTECS
SF8281000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1544 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25-40 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H351 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 3 expand Show data source
Purity
≥97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9451 external link
Biochem/physiol Actions
Component of some Chinese herbal medicines, and responsible for their nephrotoxicity. Prodrug activated by reduction of the nitro group to an amine, which forms cytotoxic DNA adducts.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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