EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1944T899NO
EPA CompTox	DTXSID60201258

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1944T899NO

EPA CompTox

DTXSID60201258


InChI Key	NAAJVHHFAXWBOK-ZDUSSCGKSA-N
Smiles	CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
InChI	InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1

InChI Key

NAAJVHHFAXWBOK-ZDUSSCGKSA-N

Smiles

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

InChI

InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1

Property Name	Value
Molecular Formula	C15H20O1
Molecular Weight	216.15
AlogP	4.02
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H20O1

Molecular Weight

216.15

AlogP

4.02

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	532-65-0
NORMAN SUSDAT
FDA SRS	1944T899NO
PubChem	160512
ChemSpider	141048.0

Resources

Reference

CAS NUMBER

532-65-0

NORMAN SUSDAT

FDA SRS

1944T899NO

PubChem

160512

ChemSpider

141048.0

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

AR-TURMERONE

Structure

Physicochemical Descriptors

Cross References