EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5753UB4S7S
EPA CompTox	DTXSID80207151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5753UB4S7S

EPA CompTox

DTXSID80207151


InChI Key	YPDXIGBSOBESNI-UHFFFAOYSA-N
Smiles	COc1c(OCc2ccccc2)cc(cc1)C(=O)O
InChI	InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)

InChI Key

YPDXIGBSOBESNI-UHFFFAOYSA-N

Smiles

COc1c(OCc2ccccc2)cc(cc1)C(=O)O

InChI

InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C15H14O4
Molecular Weight	258.09
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	55.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14O4

Molecular Weight

258.09

AlogP

2.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

55.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	58452-00-9
NORMAN SUSDAT
FDA SRS	5753UB4S7S
PubChem	94057
ChemSpider	84885.0

Resources

Reference

CAS NUMBER

58452-00-9

NORMAN SUSDAT

FDA SRS

5753UB4S7S

PubChem

94057

ChemSpider

84885.0

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

3-BENZYLOXY-P-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References