EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XOC63EI5F
EPA CompTox	DTXSID00197808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XOC63EI5F

EPA CompTox

DTXSID00197808


InChI Key	KKOXKGNSUHTUBV-LSDHHAIUSA-N
Smiles	C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1
InChI	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1

InChI Key

KKOXKGNSUHTUBV-LSDHHAIUSA-N

Smiles

C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1

InChI

InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.19
AlogP	4.89
Number of Rotational Bond	4.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C15H24

Molecular Weight

204.19

AlogP

4.89

Number of Rotational Bond

4.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	495-60-3
NORMAN SUSDAT
FDA SRS	8XOC63EI5F
PubChem	92776
ChemSpider	83751.0

Resources

Reference

CAS NUMBER

495-60-3

NORMAN SUSDAT

FDA SRS

8XOC63EI5F

PubChem

92776

ChemSpider

83751.0

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

ZINGIBERENE

Structure

Physicochemical Descriptors

Cross References