EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5416SJ1T8T
EPA CompTox	DTXSID701283446

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5416SJ1T8T

EPA CompTox

DTXSID701283446


InChI Key	PXVKYPFROMBALG-UHFFFAOYSA-N
Smiles	CC=CC=CCOC(C)=O
InChI	InChI=1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3

InChI Key

PXVKYPFROMBALG-UHFFFAOYSA-N

Smiles

CC=CC=CCOC(C)=O

InChI

InChI=1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3

Property Name	Value
Molecular Formula	C8H12O2
Molecular Weight	140.08
AlogP	1.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H12O2

Molecular Weight

140.08

AlogP

1.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	57006-69-6
NORMAN SUSDAT
FDA SRS	5416SJ1T8T

Resources

Reference

CAS NUMBER

57006-69-6

NORMAN SUSDAT

FDA SRS

5416SJ1T8T

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

2,4-HEXADIEN-1-OL, 1-ACETATE

Structure

Physicochemical Descriptors

Cross References