EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	456UT3Y5X5
EPA CompTox	DTXSID3065902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

456UT3Y5X5

EPA CompTox

DTXSID3065902


InChI Key	SORHAFXJCOXOIC-UHFFFAOYSA-N
Smiles	OC(=O)/C=CC(=O)OCCOC(=O)/C=CC(=O)O
InChI	InChI=1S/C10H10O8/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/b3-1-,4-2-

InChI Key

SORHAFXJCOXOIC-UHFFFAOYSA-N

Smiles

OC(=O)/C=CC(=O)OCCOC(=O)/C=CC(=O)O

InChI

InChI=1S/C10H10O8/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/b3-1-,4-2-

Property Name	Value
Molecular Formula	C10H10O8
Molecular Weight	258.04
AlogP	-0.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	127.2
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H10O8

Molecular Weight

258.04

AlogP

-0.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

127.2

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	15498-42-7
NORMAN SUSDAT
FDA SRS	456UT3Y5X5
PubChem	84949
ChemSpider	4941060.0

Resources

Reference

CAS NUMBER

15498-42-7

NORMAN SUSDAT

FDA SRS

456UT3Y5X5

PubChem

84949

ChemSpider

4941060.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID (2Z)-, 1,2-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References