EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6K2REG9Q6
EPA CompTox	DTXSID30974907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6K2REG9Q6

EPA CompTox

DTXSID30974907


InChI Key	LNRVTEQEGXVMEF-UHFFFAOYSA-N
Smiles	O=C(O)C(O)(C(=O)O)C
InChI	InChI=1/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8)

InChI Key

LNRVTEQEGXVMEF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8)

Property Name	Value
Molecular Formula	C4H6O5
Molecular Weight	134.02
AlogP	-1.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.83
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H6O5

Molecular Weight

134.02

AlogP

-1.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.83

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	595-48-2
NORMAN SUSDAT
FDA SRS	U6K2REG9Q6
PubChem	136386

Resources

Reference

CAS NUMBER

595-48-2

NORMAN SUSDAT

FDA SRS

U6K2REG9Q6

PubChem

136386

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-HYDROXY-2-METHYLPROPANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References