EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G2T5130M28
EPA CompTox	DTXSID1027425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G2T5130M28

EPA CompTox

DTXSID1027425


InChI Key	REIDAMBAPLIATC-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(cc1)C(=O)O
InChI	InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)

InChI Key

REIDAMBAPLIATC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.04
AlogP	1.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.04

AlogP

1.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1679-64-7
NORMAN SUSDAT
FDA SRS	G2T5130M28
PubChem	15513
ChemSpider	14760.0

Resources

Reference

CAS NUMBER

1679-64-7

NORMAN SUSDAT

FDA SRS

G2T5130M28

PubChem

15513

ChemSpider

14760.0

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

1,4-BENZENEDICARBOXYLIC ACID, MONOMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References