EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F3851R4663
EPA CompTox	DTXSID30886051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F3851R4663

EPA CompTox

DTXSID30886051


InChI Key	LPWKTEHEFDVAQS-VOTSOKGWSA-N
Smiles	CCC/C=C/COC(=O)CC
InChI	InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+

InChI Key

LPWKTEHEFDVAQS-VOTSOKGWSA-N

Smiles

CCC/C=C/COC(=O)CC

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.3
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.3

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	53398-80-4
NORMAN SUSDAT
FDA SRS	F3851R4663
PubChem	5352463
ChemSpider	4509343.0

Resources

Reference

CAS NUMBER

53398-80-4

NORMAN SUSDAT

FDA SRS

F3851R4663

PubChem

5352463

ChemSpider

4509343.0

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-HEXEN-1-OL, 1-PROPANOATE, (2E)-

Structure

Physicochemical Descriptors

Cross References