Basic information
- CAS
88162-10-1- Standard SMILES
CCC(COC(=O)c1ccccc1C(=O)O)CC(O)CC(=O)O- InChIKey
KIPQYMROKVFIGZ-UHFFFAOYSA-N- Molecular formula
- C16H20O7
- Average molar mass
- 324.32 g/mol
- Monoisotopic mass
- 324.12090297
Names & identifiers
- Preferred name
- Heptanoic acid, 5-((2-carboxybenzoyl)oxymethyl)-3-hydroxy-
- IUPAC
- 2-(5-carboxy-2-ethyl-4-hydroxypentoxy)carbonylbenzoic acid
- English name
- 1,2-Benzenedicarboxylic Acid 1-(5-Carboxy-2-ethyl-4-hydroxypentyl) Ester (Mixture of DiasteroMers)
- Molecular formula
- C16H20O7
- Molecular weight
- 324.33
Names & synonyms
88162-10-1Heptanoic acid, 5-((2-carboxybenzoyl)oxymethyl)-3-hydroxy-2-(5-carboxy-2-ethyl-4-hydroxypentoxy)carbonylbenzoic acid2-{[(5-carboxy-2-ethyl-4-hydroxypentyl)oxy]carbonyl}benzoic acidMono(5-carboxy-2-ethyl-4-hydroxypentyl) Phthalate2-(((5-Carboxy-2-ethyl-4-hydroxypentyl)oxy)carbonyl)benzoic acidDTXSID5010079771,2-Benzenedicarboxylic Acid 1-(5-Carboxy-2-ethyl-4-hydroxypentyl) Ester(Mixture of Diasteromers)KIPQYMROKVFIGZ-UHFFFAOYSA-N1,2-Benzenedicarboxylic Acid 1-(5-Carboxy-2-ethyl-4-hydroxypentyl) Ester1,2-Benzenedicarboxylic Acid 1-(5-Carboxy-2-ethyl-4-hydroxypentyl) Ester (Mixture of DiasteroMers)
Database identifiers
- CAS
88162-10-1- PubChem CID
- 190091
- DTXSID
DTXSID501007977
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 421
Chemistry & industry
Applications
Uses1,2-Benzenedicarboxylic Acid 1-(5-Carboxy-2-ethyl-4-hydroxypentyl) Ester is one of the polar metabolites of di-(2-ethylhexyl) phthalate(DEHP) (B433850) in the urine.
UsesMono(5-carboxy-2-ethyl-4-hydroxypentyl) Phthalate, is one of the polar metabolites of di-(2-ethylhexyl) phthalate(DEHP) (B433850) in the urine.
Suppliers5 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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