EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UQ2DXY88FP
EPA CompTox	DTXSID4063793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UQ2DXY88FP

EPA CompTox

DTXSID4063793


InChI Key	ACVHLWLOORYJEE-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2
InChI	InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3

InChI Key

ACVHLWLOORYJEE-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2

InChI

InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3

Property Name	Value
Molecular Formula	C18H24O4
Molecular Weight	304.17
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H24O4

Molecular Weight

304.17

AlogP

3.99

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5334-09-8
NORMAN SUSDAT
FDA SRS	UQ2DXY88FP
PubChem	79253
ChemSpider	71578.0

Resources

Reference

CAS NUMBER

5334-09-8

NORMAN SUSDAT

FDA SRS

UQ2DXY88FP

PubChem

79253

ChemSpider

71578.0

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

CYCLOHEXYL 2-ISOBUTYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References