EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Q5V177O23
EPA CompTox	DTXSID3027372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Q5V177O23

EPA CompTox

DTXSID3027372


InChI Key	FADUOCSCUWPALK-UHFFFAOYSA-N
Smiles	CC(CO)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChI	InChI=1S/C17H26O/c1-11(10-18)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12,18H,10H2,1-6H3

InChI Key

FADUOCSCUWPALK-UHFFFAOYSA-N

Smiles

CC(CO)c1ccc2c(c1)C(C)(C)C(C)C2(C)C

InChI

InChI=1S/C17H26O/c1-11(10-18)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12,18H,10H2,1-6H3

Property Name	Value
Molecular Formula	C17H26O1
Molecular Weight	246.2
AlogP	3.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H26O1

Molecular Weight

246.2

AlogP

3.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1217-08-9
NORMAN SUSDAT
FDA SRS	8Q5V177O23
PubChem	102580
ChemSpider	92652.0

Resources

Reference

CAS NUMBER

1217-08-9

NORMAN SUSDAT

FDA SRS

8Q5V177O23

PubChem

102580

ChemSpider

92652.0

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

1H-INDENE-5-ETHANOL, 2,3-DIHYDRO-BETA,1,1,2,3,3-HEXAMETHYL-

Structure

Physicochemical Descriptors

Cross References