EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID1059737

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID1059737


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	URDCARMUOSMFFI-UHFFFAOYSA-N
Smiles	OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
InChI	InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

InChI Key

URDCARMUOSMFFI-UHFFFAOYSA-N

Smiles

OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI

InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

Property Name	Value
Molecular Formula	C10H18N2O7
Molecular Weight	278.11
AlogP	-2.16
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	138.61
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H18N2O7

Molecular Weight

278.11

AlogP

-2.16

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

138.61

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	150-39-0
NORMAN SUSDAT
PubChem	8773
ChemSpider	8443.0

Resources

Reference

CAS NUMBER

150-39-0

NORMAN SUSDAT

PubChem

8773

ChemSpider

8443.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2-HYDROXYETHYL)ETHYLENEDIAMINETRIACETIC ACID

Structure

Physicochemical Descriptors

Cross References