EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6T4HPF4SG
EPA CompTox	DTXSID2067876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6T4HPF4SG

EPA CompTox

DTXSID2067876


InChI Key	GADNZGQWPNTMCH-UHFFFAOYSA-N
Smiles	CCCC/C=C(/CCC)C=O
InChI	InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3/b10-8-

InChI Key

GADNZGQWPNTMCH-UHFFFAOYSA-N

Smiles

CCCC/C=C(/CCC)C=O

InChI

InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3/b10-8-

Property Name	Value
Molecular Formula	C10H18O1
Molecular Weight	154.14
AlogP	3.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18O1

Molecular Weight

154.14

AlogP

3.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	95667-14-4
NORMAN SUSDAT
FDA SRS	W6T4HPF4SG
PubChem	118745
ChemSpider	106113.0

Resources

Reference

CAS NUMBER

95667-14-4

NORMAN SUSDAT

FDA SRS

W6T4HPF4SG

PubChem

118745

ChemSpider

106113.0

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-HEPTENAL, 2-PROPYL-

Structure

Physicochemical Descriptors

Cross References