EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID10987095

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID10987095


InChI Key	CFSHFBHKOKGZLR-UHFFFAOYSA-N
Smiles	O=C1CCC(=O)O1.OCCN(CCO)CCO
InChI	InChI=1S/C6H15NO3.C4H4O3/c8-4-1-7(2-5-9)3-6-10;5-3-1-2-4(6)7-3/h8-10H,1-6H2;1-2H2

InChI Key

CFSHFBHKOKGZLR-UHFFFAOYSA-N

Smiles

O=C1CCC(=O)O1.OCCN(CCO)CCO

InChI

InChI=1S/C6H15NO3.C4H4O3/c8-4-1-7(2-5-9)3-6-10;5-3-1-2-4(6)7-3/h8-10H,1-6H2;1-2H2

Property Name	Value
Molecular Formula	C10H19NO6
Molecular Weight	249.12
AlogP	-1.88
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	107.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H19NO6

Molecular Weight

249.12

AlogP

-1.88

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

107.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67762-80-5
NORMAN SUSDAT
PubChem	163149

Resources

Reference

CAS NUMBER

67762-80-5

NORMAN SUSDAT

PubChem

163149

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,5-FURANDIONE, DIHYDRO-, MONOPOLYISOBUTENYL DERIVS., REACTIONPRODUCTS WITH TRIETHANOLAMINE .

Structure

Physicochemical Descriptors

Cross References