EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BFC138Q4PX
EPA CompTox	DTXSID2040731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BFC138Q4PX

EPA CompTox

DTXSID2040731


InChI Key	QWDBCIAVABMJPP-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C
InChI	InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3

InChI Key

QWDBCIAVABMJPP-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C

InChI

InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3

Property Name	Value
Molecular Formula	C14H18O4
Molecular Weight	250.12
AlogP	2.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18O4

Molecular Weight

250.12

AlogP

2.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	605-45-8
NORMAN SUSDAT
FDA SRS	BFC138Q4PX
PubChem	11799
ChemSpider	11306.0

Resources

Reference

CAS NUMBER

605-45-8

NORMAN SUSDAT

FDA SRS

BFC138Q4PX

PubChem

11799

ChemSpider

11306.0

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

DIISOPROPYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References