EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5041194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5041194


InChI Key	QFPVVMKZTVQDTL-FPLPWBNLSA-N
Smiles	CCCCCC/C=CCCCCCCCC=O
InChI	InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-

InChI Key

QFPVVMKZTVQDTL-FPLPWBNLSA-N

Smiles

CCCCCC/C=CCCCCCCCC=O

InChI

InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-

Property Name	Value
Molecular Formula	C16H30O1
Molecular Weight	238.23
AlogP	5.44
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H30O1

Molecular Weight

238.23

AlogP

5.44

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56219-04-6
NORMAN SUSDAT
PubChem	5364643
ChemSpider	4516788.0

Resources

Reference

CAS NUMBER

56219-04-6

NORMAN SUSDAT

PubChem

5364643

ChemSpider

4516788.0

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

(Z)-9-HEXADECENAL

Structure

Physicochemical Descriptors

Cross References