EcoDrugPlus


Synonyms	Anhydrous enol-oxaloacetate Bioepg NSC-77688 Oxaloacetate Oxaloacetic acid Oxosuccinic acid
Status
Molecule Category	Free-form
UNII	2F399MM81J
EPA CompTox	DTXSID8021646

Synonyms

Anhydrous enol-oxaloacetate

Bioepg

NSC-77688

Oxaloacetate

Oxaloacetic acid

Oxosuccinic acid

Status

Molecule Category

Free-form

UNII

2F399MM81J

EPA CompTox

DTXSID8021646


InChI Key	KHPXUQMNIQBQEV-UHFFFAOYSA-N
Smiles	O=C(O)CC(=O)C(=O)O
InChI	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

InChI Key

KHPXUQMNIQBQEV-UHFFFAOYSA-N

Smiles

O=C(O)CC(=O)C(=O)O

InChI

InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

Property Name	Value
Molecular Formula	C4H4O5
Molecular Weight	132.07
AlogP	-0.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	91.67
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H4O5

Molecular Weight

132.07

AlogP

-0.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

91.67

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	88.8-100	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

88.8-100

Resources	Reference
ChEBI	30744
ChEMBL	CHEMBL1794791
FDA SRS	2F399MM81J
Human Metabolome Database	HMDB0000223
Guide to Pharmacology	5236
KEGG	C00036
SureChEMBL	SCHEMBL8464
ZINC	ZINC000001532521

Resources

Reference

ChEBI

30744

ChEMBL

CHEMBL1794791

FDA SRS

2F399MM81J

Human Metabolome Database

HMDB0000223

Guide to Pharmacology

KEGG

SureChEMBL

ZINC

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

OXALOACETATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References