Basic information
- CAS
169698-13-9- Standard SMILES
O=C(O)CN1CCNCCN(CC(=O)O)CC1- InChIKey
WBRUPBYQJCBBBL-UHFFFAOYSA-N- Molecular formula
- C10H19N3O4
- Average molar mass
- 245.28 g/mol
- Monoisotopic mass
- 245.1375561
Names & identifiers
- Preferred name
- Hexahydro-1H-1,4,7-triazonine-1,4(5H)-diacetic acid
- IUPAC
- 2-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
Names & synonyms
169698-13-9Hexahydro-1H-1,4,7-triazonine-1,4(5H)-diacetic acidRefChem:3475222-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acidNSC6968622,2'-(1,4,7-triazonane-1,4-diyl)diacetic acid1H-1,4,7-Triazonine-1,4(5H)-diacetic acid, hexahydro-SCHEMBL472213CHEMBL1982220WBRUPBYQJCBBBL-UHFFFAOYSA-NDTXSID201225584NSC-696862
Show more names
NCI60_0345021,4,7-triazacyclononane-1,4-diacetic acidF945221,4-bis-(carboxymethyl)-1,4,7-triazacyclononane4,7-bis-(carboxymethyl)-1,4,7-triazacyclononane1H-1,7-Triazonine-1,4-diacetic acid, octahydro-
Database identifiers
- CAS
169698-13-9- PubChem CID
- 393901
- DTXSID
DTXSID201225584- ChEMBL
CHEMBL1982220- Nikkaji
- J2.505.561F
Properties
Computed structural properties
- XLogP
- -5.7
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 246
Related reactions
4 records
Compound notes
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