EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8O74VDC2E
EPA CompTox	DTXSID3051549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8O74VDC2E

EPA CompTox

DTXSID3051549


InChI Key	HJLINOOPKOQYJI-UHFFFAOYSA-N
Smiles	CC1(C)CCCc2ccc(C=O)cc12
InChI	InChI=1S/C13H16O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h5-6,8-9H,3-4,7H2,1-2H3

InChI Key

HJLINOOPKOQYJI-UHFFFAOYSA-N

Smiles

CC1(C)CCCc2ccc(C=O)cc12

InChI

InChI=1S/C13H16O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h5-6,8-9H,3-4,7H2,1-2H3

Property Name	Value
Molecular Formula	C13H16O1
Molecular Weight	188.12
AlogP	3.11
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H16O1

Molecular Weight

188.12

AlogP

3.11

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68738-94-3
NORMAN SUSDAT
FDA SRS	L8O74VDC2E
PubChem	111547
ChemSpider	100083.0

Resources

Reference

CAS NUMBER

68738-94-3

NORMAN SUSDAT

FDA SRS

L8O74VDC2E

PubChem

111547

ChemSpider

100083.0

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

OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-2-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References