EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KL85LQU27W
EPA CompTox	DTXSID90198708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KL85LQU27W

EPA CompTox

DTXSID90198708


InChI Key	LDOWFDQKDRZLSJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)c1ccc(C)cc1
InChI	InChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-11-12-19(20)18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

InChI Key

LDOWFDQKDRZLSJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)c1ccc(C)cc1

InChI

InChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-11-12-19(20)18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H30O1
Molecular Weight	274.23
AlogP	6.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	17.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H30O1

Molecular Weight

274.23

AlogP

6.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

17.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	50671-19-7
NORMAN SUSDAT
FDA SRS	KL85LQU27W
PubChem	3016543
ChemSpider	2284476.0

Resources

Reference

CAS NUMBER

50671-19-7

NORMAN SUSDAT

FDA SRS

KL85LQU27W

PubChem

3016543

ChemSpider

2284476.0

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...

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Last update: Monday, 3 November 2025

1-(4-METHYLPHENYL)DODECAN-1-ONE

Structure

Physicochemical Descriptors

Cross References