EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54FU8JOO5Q
EPA CompTox	DTXSID5041986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54FU8JOO5Q

EPA CompTox

DTXSID5041986


InChI Key	PSGPXWYGJGGEEG-UHFFFAOYSA-N
Smiles	CCCCOC(=O)C1(O)c2ccccc2-c2ccccc12
InChI	InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3

InChI Key

PSGPXWYGJGGEEG-UHFFFAOYSA-N

Smiles

CCCCOC(=O)C1(O)c2ccccc2-c2ccccc12

InChI

InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3

Property Name	Value
Molecular Formula	C18H18O3
Molecular Weight	282.13
AlogP	3.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H18O3

Molecular Weight

282.13

AlogP

3.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2314-09-2
NORMAN SUSDAT
FDA SRS	54FU8JOO5Q
PubChem	40816
ChemSpider	37279.0

Resources

Reference

CAS NUMBER

2314-09-2

NORMAN SUSDAT

FDA SRS

54FU8JOO5Q

PubChem

40816

ChemSpider

37279.0

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

FLURENOL-BUTYL

Structure

Physicochemical Descriptors

Cross References