EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1JE64OEH7Y
EPA CompTox	DTXSID80895815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1JE64OEH7Y

EPA CompTox

DTXSID80895815


InChI Key	NOOLISFMXDJSKH-OPRDCNLKSA-N
Smiles	C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C
InChI	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1

InChI Key

NOOLISFMXDJSKH-OPRDCNLKSA-N

Smiles

C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C

InChI

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H20O
Molecular Weight	156.15
AlogP	2.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H20O

Molecular Weight

156.15

AlogP

2.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	491-02-1
NORMAN SUSDAT
FDA SRS	1JE64OEH7Y
PubChem	19244
ChemSpider	18159.0

Resources

Reference

CAS NUMBER

491-02-1

NORMAN SUSDAT

FDA SRS

1JE64OEH7Y

PubChem

19244

ChemSpider

18159.0

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

NEOISOMENTHOL

Structure

Physicochemical Descriptors

Cross References