EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UP9KNR28UU
EPA CompTox	DTXSID3070624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UP9KNR28UU

EPA CompTox

DTXSID3070624


InChI Key	DOGSNXUOLYILLP-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(cc1)C(=O)OCc1ccc(C)cc1
InChI	InChI=1S/C17H16O4/c1-12-3-5-13(6-4-12)11-21-17(19)15-9-7-14(8-10-15)16(18)20-2/h3-10H,11H2,1-2H3

InChI Key

DOGSNXUOLYILLP-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(cc1)C(=O)OCc1ccc(C)cc1

InChI

InChI=1S/C17H16O4/c1-12-3-5-13(6-4-12)11-21-17(19)15-9-7-14(8-10-15)16(18)20-2/h3-10H,11H2,1-2H3

Property Name	Value
Molecular Formula	C17H16O4
Molecular Weight	284.1
AlogP	3.14
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H16O4

Molecular Weight

284.1

AlogP

3.14

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	67801-55-2
NORMAN SUSDAT
FDA SRS	UP9KNR28UU
PubChem	105657
ChemSpider	95242.0

Resources

Reference

CAS NUMBER

67801-55-2

NORMAN SUSDAT

FDA SRS

UP9KNR28UU

PubChem

105657

ChemSpider

95242.0

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

1,4-BENZENEDICARBOXYLIC ACID, METHYL (4-METHYLPHENYL)METHYL ESTER

Structure

Physicochemical Descriptors

Cross References