Basic information
- CAS
95008-84-7- Standard SMILES
O=C1c2c(NCS(=O)(=O)O)cc(S(=O)(=O)O)c(O)c2C(=O)c2c(NCS(=O)(=O)O)cc(S(=O)(=O)O)c(O)c21- InChIKey
OJLSSPVEXKDPHS-UHFFFAOYSA-N- Molecular formula
- C16H14N2O16S4
- Average molar mass
- 618.6 g/mol
- Monoisotopic mass
- 617.92261706
Names & identifiers
- Preferred name
- 9,10-Dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis((sulphomethyl)amino)anthracene-2,6-disulphonic acid
- IUPAC
- 1,5-dihydroxy-9,10-dioxo-4,8-bis(sulfomethylamino)anthracene-2,6-disulfonic acid
- English name
- 9,10-dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis[(sulphomethyl)amino]anthracene-2,6-disulphonic acid
- Molecular formula
- C16H14N2O16S4
- Molecular weight
- 618.54616
Names & synonyms
95008-84-7ZJ2NKN7S2F9,10-Dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis((sulphomethyl)amino)anthracene-2,6-disulphonic acidEINECS 305-710-7UNII-ZJ2NKN7S2F9,10-Dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis((sulfomethyl)amino)anthracene-2,6-disulfonic acidSCHEMBL8764987DTXSID70241726OJLSSPVEXKDPHS-UHFFFAOYSA-N1,5-DIHYDROXY-9,10-DIOXO-4,8-BIS[(SULFOMETHYL)AMINO]-9,10-DIHYDROANTHRACENE-2,6-DISULFONIC ACIDNS000404312,6-ANTHRACENEDISULFONIC ACID, 9,10-DIHYDRO-1,5-DIHYDROXY-9,10-DIOXO-4,8-BIS((SULFOMETHYL)AMINO)-
Show more names
1,5-dihydroxy-9,10-dioxo-4,8-bis(sulfomethylamino)anthracene-2,6-disulfonic acid9,10-Dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis[(sulfomethyl)amino]-2,6-anthracenedisulfonic acid9,10-dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis[(sulphomethyl)amino]anthracene-2,6-disulphonic acid
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 350 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,280
Physicochemical properties
- FDA UNII
- 2 NKN7S2F · ZJ2NKN7S2F
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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