EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0R6X0G0S8A
EPA CompTox	DTXSID80862300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0R6X0G0S8A

EPA CompTox

DTXSID80862300


InChI Key	JKRDADVRIYVCCY-UHFFFAOYSA-N
Smiles	CCCCCCC(O)C(O)=O
InChI	InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

InChI Key

JKRDADVRIYVCCY-UHFFFAOYSA-N

Smiles

CCCCCCC(O)C(O)=O

InChI

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H16O3
Molecular Weight	160.11
AlogP	1.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	57.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H16O3

Molecular Weight

160.11

AlogP

1.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

57.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	617-73-2
NORMAN SUSDAT
FDA SRS	0R6X0G0S8A
PubChem	94180
ChemSpider	84994.0

Resources

Reference

CAS NUMBER

617-73-2

NORMAN SUSDAT

FDA SRS

0R6X0G0S8A

PubChem

94180

ChemSpider

84994.0

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-HYDROXYOCTANOIC ACID

Structure

Physicochemical Descriptors

Cross References