EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2DL3VHF3DA
EPA CompTox	DTXSID20239835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2DL3VHF3DA

EPA CompTox

DTXSID20239835


InChI Key	NZXCKXLASHGCFV-UHFFFAOYSA-N
Smiles	CC(C)Cc1c(O)cc2c(c1)C(C)(C)CC2(C)C
InChI	InChI=1S/C17H26O/c1-11(2)7-12-8-13-14(9-15(12)18)17(5,6)10-16(13,3)4/h8-9,11,18H,7,10H2,1-6H3

InChI Key

NZXCKXLASHGCFV-UHFFFAOYSA-N

Smiles

CC(C)Cc1c(O)cc2c(c1)C(C)(C)CC2(C)C

InChI

InChI=1S/C17H26O/c1-11(2)7-12-8-13-14(9-15(12)18)17(5,6)10-16(13,3)4/h8-9,11,18H,7,10H2,1-6H3

Property Name	Value
Molecular Formula	C17H26O1
Molecular Weight	246.2
AlogP	4.55
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

4.55

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	93892-34-3
NORMAN SUSDAT
FDA SRS	2DL3VHF3DA
PubChem	3022770
ChemSpider	2289187.0

Resources

Reference

CAS NUMBER

93892-34-3

NORMAN SUSDAT

FDA SRS

2DL3VHF3DA

PubChem

3022770

ChemSpider

2289187.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-ISOBUTYL-1,1,3,3-TETRAMETHYLINDAN-5-OL

Structure

Physicochemical Descriptors

Cross References