EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80863337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80863337


InChI Key	UREJOPRZQKQYLG-UHFFFAOYSA-N
Smiles	COc2cc(ccc2OC(=O)c1ccccc1)C=CC
InChI	InChI=1/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-12H,1-2H3

InChI Key

UREJOPRZQKQYLG-UHFFFAOYSA-N

Smiles

COc2cc(ccc2OC(=O)c1ccccc1)C=CC

InChI

InChI=1/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-12H,1-2H3

Property Name	Value
Molecular Formula	C17H16O3
Molecular Weight	268.11
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H16O3

Molecular Weight

268.11

AlogP

3.95

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4194-00-7
NORMAN SUSDAT
PubChem	107519
ChemSpider	21172022.0

Resources

Reference

CAS NUMBER

4194-00-7

NORMAN SUSDAT

PubChem

107519

ChemSpider

21172022.0

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

PHENOL, 2-METHOXY-4-(1-PROPEN-1-YL)-, 1-BENZOATE

Structure

Physicochemical Descriptors

Cross References