EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30160823

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30160823


InChI Key	HJZZQNLKBWJYPD-UHFFFAOYSA-N
Smiles	OC(=O)COCCOCCOCC(=O)O
InChI	InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

InChI Key

HJZZQNLKBWJYPD-UHFFFAOYSA-N

Smiles

OC(=O)COCCOCCOCC(=O)O

InChI

InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H14O7
Molecular Weight	222.07
AlogP	-0.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	102.29
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H14O7

Molecular Weight

222.07

AlogP

-0.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

102.29

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13887-98-4
NORMAN SUSDAT
PubChem	83793
ChemSpider	75614.0

Resources

Reference

CAS NUMBER

13887-98-4

NORMAN SUSDAT

PubChem

83793

ChemSpider

75614.0

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

2,2'-(OXYBIS(2,1-ETHANEDIYLOXY))BISACETIC ACID

Structure

Physicochemical Descriptors

Cross References