EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID70962848

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID70962848


InChI Key	NSAFGSKTIIFYHE-UHFFFAOYSA-N
Smiles	OCCO.OC(=O)C1=CC2=C(C=C1)C(=O)OC2=O
InChI	InChI=1S/C9H4O5.C2H6O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;3-1-2-4/h1-3H,(H,10,11);3-4H,1-2H2

InChI Key

NSAFGSKTIIFYHE-UHFFFAOYSA-N

Smiles

OCCO.OC(=O)C1=CC2=C(C=C1)C(=O)OC2=O

InChI

InChI=1S/C9H4O5.C2H6O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;3-1-2-4/h1-3H,(H,10,11);3-4H,1-2H2

Property Name	Value
Molecular Formula	C11H10O7
Molecular Weight	254.04
AlogP	-0.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	121.13
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H10O7

Molecular Weight

254.04

AlogP

-0.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

121.13

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	43011-20-7
NORMAN SUSDAT
PubChem	6451947

Resources

Reference

CAS NUMBER

43011-20-7

NORMAN SUSDAT

PubChem

6451947

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

5-ISOBENZOFURANCARBOXYLIC ACID, 1,3-DIHYDRO-1,3-DIOXO-, POLYMER WITH 1,2-ETHANEDIOL

Structure

Physicochemical Descriptors

Cross References