EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	438QR76R88
EPA CompTox	DTXSID30196182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

438QR76R88

EPA CompTox

DTXSID30196182


InChI Key	YYEWRNLQOAIQDL-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cc(cc1)c1ccccc1)C(=O)O
InChI	InChI=1S/C14H10O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)

InChI Key

YYEWRNLQOAIQDL-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cc(cc1)c1ccccc1)C(=O)O

InChI

InChI=1S/C14H10O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)

Property Name	Value
Molecular Formula	C14H10O4
Molecular Weight	242.06
AlogP	2.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10O4

Molecular Weight

242.06

AlogP

2.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4445-58-3
NORMAN SUSDAT
FDA SRS	438QR76R88
PubChem	78188
ChemSpider	70564.0

Resources

Reference

CAS NUMBER

4445-58-3

NORMAN SUSDAT

FDA SRS

438QR76R88

PubChem

78188

ChemSpider

70564.0

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

(1,1'-BIPHENYL)-3,4-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References