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DCBA

CAT: 0013-GTR19157663-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157663-01Size:100 mg
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Description
DCBA is a metabolite of insect repellent N-N-diethyl-meta-toluamide (DEET) . The concentration of DCBA in urine can assess exposure to DEET.
CAS Number
72236-23-8
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (451.98 mM)
Smiles
CCN (CC) C (=O) C1=CC (=CC=C1) C (=O) O
Molecular Formula
C12H15NO3
Molecular Weight
221.25
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

3-((Diethylamino)carbonyl)benzoic acid
CAS Number72236-23-8
PubChem CID155713
IUPAC Name3-(diethylcarbamoyl)benzoic acid
Molecular FormulaC12H15NO3
Molecular Weight221.25
XLogP0.8
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity261
SMILES
CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKey
PXXLQQDIFVPNMP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((Diethylamino)carbonyl)benzoic acid
CAS: 72236-23-8
CID: 155713
Formula: C12H15NO3
MW: 221.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight221.25
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass221.10519334
Monoisotopic Mass221.10519334
Topological Polar Surface Area57.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity261
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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