EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BJP2CXK56P
EPA CompTox	DTXSID4063616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BJP2CXK56P

EPA CompTox

DTXSID4063616


InChI Key	RDFQSFOGKVZWKF-UHFFFAOYSA-N
Smiles	CC(C)(CO)C(=O)O
InChI	InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)

InChI Key

RDFQSFOGKVZWKF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H10O3
Molecular Weight	118.06
AlogP	0.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H10O3

Molecular Weight

118.06

AlogP

0.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	4835-90-9
NORMAN SUSDAT
FDA SRS	BJP2CXK56P
PubChem	78548
ChemSpider	70909.0

Resources

Reference

CAS NUMBER

4835-90-9

NORMAN SUSDAT

FDA SRS

BJP2CXK56P

PubChem

78548

ChemSpider

70909.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

HYDROXYPIVALIC ACID

Structure

Physicochemical Descriptors

Cross References