EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8RN4NSX3TY
EPA CompTox	DTXSID80862047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8RN4NSX3TY

EPA CompTox

DTXSID80862047


InChI Key	LVRFTAZAXQPQHI-UHFFFAOYSA-N
Smiles	CC(C)CC(C(=O)O)O
InChI	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

InChI Key

LVRFTAZAXQPQHI-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

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	498-36-2
NORMAN SUSDAT
FDA SRS	8RN4NSX3TY
PubChem	92779
ChemSpider	83753.0

Resources

Reference

CAS NUMBER

498-36-2

NORMAN SUSDAT

FDA SRS

8RN4NSX3TY

PubChem

92779

ChemSpider

83753.0

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

PENTANOIC ACID, 2-HYDROXY-4-METHYL-

Structure

Physicochemical Descriptors

Cross References