EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YPD8UPB5B
EPA CompTox	DTXSID20176317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YPD8UPB5B

EPA CompTox

DTXSID20176317


InChI Key	SYHDRSQBOSNTHM-UHFFFAOYSA-N
Smiles	COc1cccc(Oc2c(cccc2)C(=O)O)c1
InChI	InChI=1S/C14H12O4/c1-17-10-5-4-6-11(9-10)18-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3,(H,15,16)

InChI Key

SYHDRSQBOSNTHM-UHFFFAOYSA-N

Smiles

COc1cccc(Oc2c(cccc2)C(=O)O)c1

InChI

InChI=1S/C14H12O4/c1-17-10-5-4-6-11(9-10)18-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H12O4
Molecular Weight	244.07
AlogP	3.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O4

Molecular Weight

244.07

AlogP

3.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	21905-75-9
NORMAN SUSDAT
FDA SRS	4YPD8UPB5B
PubChem	89098
ChemSpider	80396.0

Resources

Reference

CAS NUMBER

21905-75-9

NORMAN SUSDAT

FDA SRS

4YPD8UPB5B

PubChem

89098

ChemSpider

80396.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(3-METHOXYPHENOXY)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References