EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4UJJ55KMCS
EPA CompTox	DTXSID6052746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4UJJ55KMCS

EPA CompTox

DTXSID6052746


InChI Key	BXOURKNXQXLKRK-UHFFFAOYSA-N
Smiles	CC(C)=CCCC(C)(O)C1CO1
InChI	InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3

InChI Key

BXOURKNXQXLKRK-UHFFFAOYSA-N

Smiles

CC(C)=CCCC(C)(O)C1CO1

InChI

InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	1.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	32.76
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

1.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

32.76

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1365-19-1
NORMAN SUSDAT
FDA SRS	4UJJ55KMCS
PubChem	102611
ChemSpider	92683.0

Resources

Reference

CAS NUMBER

1365-19-1

NORMAN SUSDAT

FDA SRS

4UJJ55KMCS

PubChem

102611

ChemSpider

92683.0

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

LINALOOL OXIDE

Structure

Physicochemical Descriptors

Cross References