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1170-02-1 molecular structure
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2-[(2-{[carboxy(2-hydroxyphenyl)methyl]amino}ethyl)amino]-2-(2-hydroxyphenyl)acetic acid

ChemBase ID: 127221
Molecular Formular: C18H20N2O6
Molecular Mass: 360.3612
Monoisotopic Mass: 360.13213637
SMILES and InChIs

SMILES:
O=C(O)C(NCCNC(c1ccccc1O)C(=O)O)c1ccccc1O
Canonical SMILES:
OC(=O)C(c1ccccc1O)NCCNC(c1ccccc1O)C(=O)O
InChI:
InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)
InChIKey:
PZZHMLOHNYWKIK-UHFFFAOYSA-N

Cite this record

CBID:127221 http://www.chembase.cn/molecule-127221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{[carboxy(2-hydroxyphenyl)methyl]amino}ethyl)amino]-2-(2-hydroxyphenyl)acetic acid
IUPAC Traditional name
eddha
Synonyms
Ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid
EDDHA
CAS Number
1170-02-1
PubChem SID
162221543
PubChem CID
14432
CHEMBL
21178
Chemspider ID
13782
Wikipedia Title
EDDHA

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia EDDHA external link
PubChem 14432 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.82174504  H Acceptors
H Donor LogD (pH = 5.5) -3.2392159 
LogD (pH = 7.4) -3.810515  Log P -3.2249117 
Molar Refractivity 92.2646 cm3 Polarizability 36.30171 Å3
Polar Surface Area 139.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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