EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31PQT8YA0S
EPA CompTox	DTXSID70862016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31PQT8YA0S

EPA CompTox

DTXSID70862016


InChI Key	RILPIWOPNGRASR-UHFFFAOYSA-N
Smiles	O=C(O)C(O)C(C)CC
InChI	InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

InChI Key

RILPIWOPNGRASR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H12O3
Molecular Weight	132.08
AlogP	0.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12O3

Molecular Weight

132.08

AlogP

0.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

57.53

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	59653-35-9
NORMAN SUSDAT
FDA SRS	31PQT8YA0S
PubChem	164623

Resources

Reference

CAS NUMBER

59653-35-9

NORMAN SUSDAT

FDA SRS

31PQT8YA0S

PubChem

164623

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-HYDROXY-3-METHYLVALERIC ACID

Structure

Physicochemical Descriptors

Cross References