EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N73NNZ8H94
EPA CompTox	DTXSID90864012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N73NNZ8H94

EPA CompTox

DTXSID90864012


InChI Key	RROUXOOIXJRTOM-UHFFFAOYSA-N
Smiles	CC(C)=CCCC(C)(OC(=O)Cc1ccccc1)C=C
InChI	InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3

InChI Key

RROUXOOIXJRTOM-UHFFFAOYSA-N

Smiles

CC(C)=CCCC(C)(OC(=O)Cc1ccccc1)C=C

InChI

InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3

Property Name	Value
Molecular Formula	C18H24O2
Molecular Weight	272.18
AlogP	4.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H24O2

Molecular Weight

272.18

AlogP

4.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7143-69-3
NORMAN SUSDAT
FDA SRS	N73NNZ8H94
PubChem	251529
ChemSpider	220357.0

Resources

Reference

CAS NUMBER

7143-69-3

NORMAN SUSDAT

FDA SRS

N73NNZ8H94

PubChem

251529

ChemSpider

220357.0

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

BENZENEACETIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References