EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	842I7XQG7D
EPA CompTox	DTXSID90888359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

842I7XQG7D

EPA CompTox

DTXSID90888359


InChI Key	PFVYLGTZGQUUOT-SDNWHVSQSA-N
Smiles	O=C(OCC=C(C)CCC=C(C)C)C(CC)CC
InChI	InChI=1/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3

InChI Key

PFVYLGTZGQUUOT-SDNWHVSQSA-N

Smiles

O=C(OCC=C(C)CCC=C(C)C)C(CC)CC

InChI

InChI=1/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3

Property Name	Value
Molecular Formula	C16H28O2
Molecular Weight	252.21
AlogP	4.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H28O2

Molecular Weight

252.21

AlogP

4.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	73019-14-4
NORMAN SUSDAT
FDA SRS	842I7XQG7D
PubChem	5362579

Resources

Reference

CAS NUMBER

73019-14-4

NORMAN SUSDAT

FDA SRS

842I7XQG7D

PubChem

5362579

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...

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Last update: Monday, 3 November 2025

(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 2-ETHYLBUTYRATE

Structure

Physicochemical Descriptors

Cross References