EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Surfactants ; Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID501031477

Keyword(s):

Drinking Water Chemicals ; Surfactants ; Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID501031477


InChI Key	FEWJPZIEWOKRBE-UHFFFAOYSA-N
Smiles	OC(C(O)C(=O)O)C(=O)O
InChI	InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

InChI Key

FEWJPZIEWOKRBE-UHFFFAOYSA-N

Smiles

OC(C(O)C(=O)O)C(=O)O

InChI

InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C4H6O6
Molecular Weight	150.02
AlogP	-2.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	115.06
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H6O6

Molecular Weight

150.02

AlogP

-2.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

115.06

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	526-83-0
NORMAN SUSDAT
PubChem	875
ChemSpider	852.0

Resources

Reference

CAS NUMBER

526-83-0

NORMAN SUSDAT

PubChem

875

ChemSpider

852.0

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...

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

Last update: Monday, 3 November 2025

2,3-DIHYDROXYBUTANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References