EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D43XMP4DNW
EPA CompTox	DTXSID90940148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D43XMP4DNW

EPA CompTox

DTXSID90940148


InChI Key	LFYXNXGVLGKVCJ-LSJOCFKGSA-N
Smiles	CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)C2
InChI	InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1

InChI Key

LFYXNXGVLGKVCJ-LSJOCFKGSA-N

Smiles

CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)C2

InChI

InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	2.58
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

2.58

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2371-42-8
NORMAN SUSDAT
FDA SRS	D43XMP4DNW
PubChem	10942852
ChemSpider	9118079.0

Resources

Reference

CAS NUMBER

2371-42-8

NORMAN SUSDAT

FDA SRS

D43XMP4DNW

PubChem

10942852

ChemSpider

9118079.0

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-METHYLISOBORNEOL

Structure

Physicochemical Descriptors

Cross References