EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZM6AC2ZNF
EPA CompTox	DTXSID0067422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZM6AC2ZNF

EPA CompTox

DTXSID0067422


InChI Key	AKOVMBAFZSPEQU-UHFFFAOYSA-N
Smiles	CCC/C=C(C)/C(=O)[O-]
InChI	InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+

InChI Key

AKOVMBAFZSPEQU-UHFFFAOYSA-N

Smiles

CCC/C=C(C)/C(=O)[O-]

InChI

InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+

Property Name	Value
Molecular Formula	C7H12O2
Molecular Weight	128.08
AlogP	1.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H12O2

Molecular Weight

128.08

AlogP

1.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	97961-66-5
NORMAN SUSDAT
FDA SRS	EZM6AC2ZNF
PubChem	120086
ChemSpider	4445777.0

Resources

Reference

CAS NUMBER

97961-66-5

NORMAN SUSDAT

FDA SRS

EZM6AC2ZNF

PubChem

120086

ChemSpider

4445777.0

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-HEXENOIC ACID, 2-METHYL-

Structure

Physicochemical Descriptors

Cross References