EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D6G6M3YNS7
EPA CompTox	DTXSID20201976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D6G6M3YNS7

EPA CompTox

DTXSID20201976


InChI Key	FVHTZOXYTGZSNE-UHFFFAOYSA-N
Smiles	CC1(C)CC2(CCCCC2)c2c1cc(O)cc2
InChI	InChI=1S/C16H22O/c1-15(2)11-16(8-4-3-5-9-16)13-7-6-12(17)10-14(13)15/h6-7,10,17H,3-5,8-9,11H2,1-2H3

InChI Key

FVHTZOXYTGZSNE-UHFFFAOYSA-N

Smiles

CC1(C)CC2(CCCCC2)c2c1cc(O)cc2

InChI

InChI=1S/C16H22O/c1-15(2)11-16(8-4-3-5-9-16)13-7-6-12(17)10-14(13)15/h6-7,10,17H,3-5,8-9,11H2,1-2H3

Property Name	Value
Molecular Formula	C16H22O1
Molecular Weight	230.17
AlogP	4.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H22O1

Molecular Weight

230.17

AlogP

4.28

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	53718-33-5
NORMAN SUSDAT
FDA SRS	D6G6M3YNS7
PubChem	104572
ChemSpider	94407.0

Resources

Reference

CAS NUMBER

53718-33-5

NORMAN SUSDAT

FDA SRS

D6G6M3YNS7

PubChem

104572

ChemSpider

94407.0

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',3'-DIHYDRO-3',3'-DIMETHYLSPIRO(CYCLOHEXANE-1,1'-(1H)INDENE)-5'-OL

Structure

Physicochemical Descriptors

Cross References