EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VD28S33WW8
EPA CompTox	DTXSID70870999

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VD28S33WW8

EPA CompTox

DTXSID70870999


InChI Key	UTGFOWQYZKTZTN-UHFFFAOYSA-N
Smiles	OC(CC=C)CC=C
InChI	InChI=1/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2

InChI Key

UTGFOWQYZKTZTN-UHFFFAOYSA-N

Smiles

OC(CC=C)CC=C

InChI

InChI=1/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2

Property Name	Value
Molecular Formula	C7H12O
Molecular Weight	112.09
AlogP	1.5
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H12O

Molecular Weight

112.09

AlogP

1.5

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	2883-45-6
NORMAN SUSDAT
FDA SRS	VD28S33WW8
PubChem	17902

Resources

Reference

CAS NUMBER

2883-45-6

NORMAN SUSDAT

FDA SRS

VD28S33WW8

PubChem

17902

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEPTA-1,6-DIEN-4-OL

Structure

Physicochemical Descriptors

Cross References