EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZYP294N73
EPA CompTox	DTXSID7069239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZYP294N73

EPA CompTox

DTXSID7069239


InChI Key	QCWQUWUCARNNRI-UHFFFAOYSA-N
Smiles	CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C
InChI	InChI=1S/C17H24O/c1-6-12-9-14-15(10-13(12)11-18)17(4,5)8-7-16(14,2)3/h9-11H,6-8H2,1-5H3

InChI Key

QCWQUWUCARNNRI-UHFFFAOYSA-N

Smiles

CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C

InChI

InChI=1S/C17H24O/c1-6-12-9-14-15(10-13(12)11-18)17(4,5)8-7-16(14,2)3/h9-11H,6-8H2,1-5H3

Property Name	Value
Molecular Formula	C17H24O1
Molecular Weight	244.18
AlogP	4.41
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H24O1

Molecular Weight

244.18

AlogP

4.41

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	58243-85-9
NORMAN SUSDAT
FDA SRS	8ZYP294N73
PubChem	42674
ChemSpider	38924.0

Resources

Reference

CAS NUMBER

58243-85-9

NORMAN SUSDAT

FDA SRS

8ZYP294N73

PubChem

42674

ChemSpider

38924.0

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

2-NAPHTHALENECARBOXALDEHYDE, 3-ETHYL-5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-

Structure

Physicochemical Descriptors

Cross References