EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	48NUX22XXO
EPA CompTox	DTXSID40906794

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

48NUX22XXO

EPA CompTox

DTXSID40906794


InChI Key	HPMGFDVTYHWBAG-UHFFFAOYSA-N
Smiles	CCCC(O)CC(O)=O
InChI	InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

InChI Key

HPMGFDVTYHWBAG-UHFFFAOYSA-N

Smiles

CCCC(O)CC(O)=O

InChI

InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H12O3
Molecular Weight	132.08
AlogP	0.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.53
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12O3

Molecular Weight

132.08

AlogP

0.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.53

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	10191-24-9
NORMAN SUSDAT
FDA SRS	48NUX22XXO
PubChem	151492

Resources

Reference

CAS NUMBER

10191-24-9

NORMAN SUSDAT

FDA SRS

48NUX22XXO

PubChem

151492

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

3-HYDROXYHEXANOIC ACID

Structure

Physicochemical Descriptors

Cross References