EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F3XM7YW6RZ
EPA CompTox	DTXSID40886284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F3XM7YW6RZ

EPA CompTox

DTXSID40886284


InChI Key	AFFLAKUHPBBSGC-CMDGGOBGSA-N
Smiles	C(#CCC)C=CCCCCCCOC(OCC)C
InChI	InChI=1/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3

InChI Key

AFFLAKUHPBBSGC-CMDGGOBGSA-N

Smiles

C(#CCC)C=CCCCCCCOC(OCC)C

InChI

InChI=1/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3

Property Name	Value
Molecular Formula	C16H28O2
Molecular Weight	252.21
AlogP	4.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H28O2

Molecular Weight

252.21

AlogP

4.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	58763-67-0
NORMAN SUSDAT
FDA SRS	F3XM7YW6RZ
PubChem	6436838

Resources

Reference

CAS NUMBER

58763-67-0

NORMAN SUSDAT

FDA SRS

F3XM7YW6RZ

PubChem

6436838

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

(E)-12-(1-ETHOXYETHOXY)DODEC-5-EN-3-YNE

Structure

Physicochemical Descriptors

Cross References