EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T194LKP9W6
EPA CompTox	DTXSID90206493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T194LKP9W6

EPA CompTox

DTXSID90206493


InChI Key	FURUXTVZLHCCNA-AWEZNQCLSA-N
Smiles	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChI	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

InChI Key

FURUXTVZLHCCNA-AWEZNQCLSA-N

Smiles

O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21

InChI

InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

Property Name	Value
Molecular Formula	C15H12O4
Molecular Weight	256.07
AlogP	2.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12O4

Molecular Weight

256.07

AlogP

2.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

66.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	578-86-9
NORMAN SUSDAT
FDA SRS	T194LKP9W6
PubChem	114829
ChemSpider	102790.0

Resources

Reference

CAS NUMBER

578-86-9

NORMAN SUSDAT

FDA SRS

T194LKP9W6

PubChem

114829

ChemSpider

102790.0

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

LIQUIRITIGENIN

Structure

Physicochemical Descriptors

Cross References