EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	02X1W97FWN
EPA CompTox	DTXSID10863305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

02X1W97FWN

EPA CompTox

DTXSID10863305


InChI Key	NGEWQZIDQIYUNV-UHFFFAOYSA-N
Smiles	CC(C)C(C(=O)O)O
InChI	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

InChI Key

NGEWQZIDQIYUNV-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,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	4026-18-0
NORMAN SUSDAT
FDA SRS	02X1W97FWN
PubChem	99823
ChemSpider	745606.0

Resources

Reference

CAS NUMBER

4026-18-0

NORMAN SUSDAT

FDA SRS

02X1W97FWN

PubChem

99823

ChemSpider

745606.0

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-HYDROXYISOVALERIC ACID

Structure

Physicochemical Descriptors

Cross References