EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LP618AV2EA
EPA CompTox	DTXSID601034686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LP618AV2EA

EPA CompTox

DTXSID601034686


InChI Key	WTVHAMTYZJGJLJ-UHFFFAOYSA-N
Smiles	CC(CCC=C(C)C)C1(O)CCC(=CC1)C
InChI	InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3

InChI Key

WTVHAMTYZJGJLJ-UHFFFAOYSA-N

Smiles

CC(CCC=C(C)C)C1(O)CCC(=CC1)C

InChI

InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3

Property Name	Value
Molecular Formula	C15H26O1
Molecular Weight	222.2
AlogP	4.23
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H26O1

Molecular Weight

222.2

AlogP

4.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15352-77-9
NORMAN SUSDAT
FDA SRS	LP618AV2EA

Resources

Reference

CAS NUMBER

15352-77-9

NORMAN SUSDAT

FDA SRS

LP618AV2EA

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

BETA-BISABOLOL

Structure

Physicochemical Descriptors

Cross References