EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40189020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40189020


InChI Key	ICUVLDRIHMJXMQ-UHFFFAOYSA-N
Smiles	CC1(C)COC(=O)c2ccccc2C(=O)OC1
InChI	InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-6H,7-8H2,1-2H3

InChI Key

ICUVLDRIHMJXMQ-UHFFFAOYSA-N

Smiles

CC1(C)COC(=O)c2ccccc2C(=O)OC1

InChI

InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-6H,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C13H14O4
Molecular Weight	234.09
AlogP	2.04
Hydrogen Bond Acceptor	4.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14O4

Molecular Weight

234.09

AlogP

2.04

Hydrogen Bond Acceptor

4.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	35512-59-5
NORMAN SUSDAT
PubChem	53422778
ChemSpider	21229964.0

Resources

Reference

CAS NUMBER

35512-59-5

NORMAN SUSDAT

PubChem

53422778

ChemSpider

21229964.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2-DIMETHYLPROPANE-1,3-DIYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References