EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	60KZF3V7LU
EPA CompTox	DTXSID70177011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

60KZF3V7LU

EPA CompTox

DTXSID70177011


InChI Key	SXIBCLRNZISNIZ-UHFFFAOYSA-N
Smiles	CCOC(=O)OC(=O)c1cc(ccc1)C(=O)OC(=O)OCC
InChI	InChI=1S/C14H14O8/c1-3-19-13(17)21-11(15)9-6-5-7-10(8-9)12(16)22-14(18)20-4-2/h5-8H,3-4H2,1-2H3

InChI Key

SXIBCLRNZISNIZ-UHFFFAOYSA-N

Smiles

CCOC(=O)OC(=O)c1cc(ccc1)C(=O)OC(=O)OCC

InChI

InChI=1S/C14H14O8/c1-3-19-13(17)21-11(15)9-6-5-7-10(8-9)12(16)22-14(18)20-4-2/h5-8H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H14O8
Molecular Weight	310.07
AlogP	2.31
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	105.2
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14O8

Molecular Weight

310.07

AlogP

2.31

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

105.2

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	22483-52-9
NORMAN SUSDAT
FDA SRS	60KZF3V7LU
PubChem	89729
ChemSpider	80988.0

Resources

Reference

CAS NUMBER

22483-52-9

NORMAN SUSDAT

FDA SRS

60KZF3V7LU

PubChem

89729

ChemSpider

80988.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOPHTHALIC ACID, DIANHYDRIDE WITH DIETHYL BIS(HYDROGEN CARBONATE)

Structure

Physicochemical Descriptors

Cross References