EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6L3DBR6DE6
EPA CompTox	DTXSID0047163

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6L3DBR6DE6

EPA CompTox

DTXSID0047163


InChI Key	VEPUKHYQNXSSKV-UHFFFAOYSA-N
Smiles	CC(=O)c1cc2c(CCCC2)cc1
InChI	InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3

InChI Key

VEPUKHYQNXSSKV-UHFFFAOYSA-N

Smiles

CC(=O)c1cc2c(CCCC2)cc1

InChI

InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3

Property Name	Value
Molecular Formula	C12H14O1
Molecular Weight	174.1
AlogP	2.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H14O1

Molecular Weight

174.1

AlogP

2.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	774-55-0
NORMAN SUSDAT
FDA SRS	6L3DBR6DE6
PubChem	69885
ChemSpider	63080.0

Resources

Reference

CAS NUMBER

774-55-0

NORMAN SUSDAT

FDA SRS

6L3DBR6DE6

PubChem

69885

ChemSpider

63080.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-ACETYL-1,2,3,4-TETRAHYDRONAPHTHALENE

Structure

Physicochemical Descriptors

Cross References