EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88F82ATS00
EPA CompTox	DTXSID70196141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88F82ATS00

EPA CompTox

DTXSID70196141


InChI Key	LHJBFOGCFZHBAJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCC(=O)c1ccccc1
InChI	InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3

InChI Key

LHJBFOGCFZHBAJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCC(=O)c1ccccc1

InChI

InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3

Property Name	Value
Molecular Formula	C17H26O1
Molecular Weight	246.2
AlogP	5.4
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H26O1

Molecular Weight

246.2

AlogP

5.4

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4433-30-1
NORMAN SUSDAT
FDA SRS	88F82ATS00
PubChem	78167
ChemSpider	70543.0

Resources

Reference

CAS NUMBER

4433-30-1

NORMAN SUSDAT

FDA SRS

88F82ATS00

PubChem

78167

ChemSpider

70543.0

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

1-PHENYLUNDECANONE

Structure

Physicochemical Descriptors

Cross References