EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20196252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20196252


InChI Key	QWFRRFLKWRIKSZ-UHFFFAOYSA-N
Smiles	OC(=O)C1C(C(C1c1ccccc1)C(=O)O)c1ccccc1
InChI	InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16-

InChI Key

QWFRRFLKWRIKSZ-UHFFFAOYSA-N

Smiles

OC(=O)C1C(C(C1c1ccccc1)C(=O)O)c1ccccc1

InChI

InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16-

Property Name	Value
Molecular Formula	C18H16O4
Molecular Weight	296.1
AlogP	2.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H16O4

Molecular Weight

296.1

AlogP

2.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4462-95-7
NORMAN SUSDAT
PubChem	78213
ChemSpider	16736202.0

Resources

Reference

CAS NUMBER

4462-95-7

NORMAN SUSDAT

PubChem

78213

ChemSpider

16736202.0

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

TRUXILLIC ACID

Structure

Physicochemical Descriptors

Cross References