EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	56G88W2YSV
EPA CompTox	DTXSID00205856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

56G88W2YSV

EPA CompTox

DTXSID00205856


InChI Key	JNNVYXVBGLWKKN-UHFFFAOYSA-N
Smiles	Cc1cc2c(c(C)c1O)C(C)(C)CC2(C)C
InChI	InChI=1S/C15H22O/c1-9-7-11-12(10(2)13(9)16)15(5,6)8-14(11,3)4/h7,16H,8H2,1-6H3

InChI Key

JNNVYXVBGLWKKN-UHFFFAOYSA-N

Smiles

Cc1cc2c(c(C)c1O)C(C)(C)CC2(C)C

InChI

InChI=1S/C15H22O/c1-9-7-11-12(10(2)13(9)16)15(5,6)8-14(11,3)4/h7,16H,8H2,1-6H3

Property Name	Value
Molecular Formula	C15H22O1
Molecular Weight	218.17
AlogP	3.97
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H22O1

Molecular Weight

218.17

AlogP

3.97

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	57244-53-8
NORMAN SUSDAT
FDA SRS	56G88W2YSV
PubChem	93593
ChemSpider	84488.0

Resources

Reference

CAS NUMBER

57244-53-8

NORMAN SUSDAT

FDA SRS

56G88W2YSV

PubChem

93593

ChemSpider

84488.0

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

1,1,3,3,4,6-HEXAMETHYLINDAN-5-OL

Structure

Physicochemical Descriptors

Cross References