EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	499L7I0905
EPA CompTox	DTXSID70157116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

499L7I0905

EPA CompTox

DTXSID70157116


InChI Key	CSQNIJRRXIHHAY-UHFFFAOYSA-N
Smiles	O=C1C(=C(Oc2cc(OCc3ccccc3)cc(OCc4ccccc4)c12)c5ccc(OCc6ccccc6)c(OCc7ccccc7)c5)OCc8ccccc8
InChI	InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2

InChI Key

CSQNIJRRXIHHAY-UHFFFAOYSA-N

Smiles

O=C1C(=C(Oc2cc(OCc3ccccc3)cc(OCc4ccccc4)c12)c5ccc(OCc6ccccc6)c(OCc7ccccc7)c5)OCc8ccccc8

InChI

InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2

Property Name	Value
Molecular Formula	C50H40O7
Molecular Weight	752.28
AlogP	11.36
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	16.0
Polar Surface Area	76.36
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C50H40O7

Molecular Weight

752.28

AlogP

11.36

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

16.0

Polar Surface Area

76.36

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	13157-90-9
NORMAN SUSDAT
FDA SRS	499L7I0905

Resources

Reference

CAS NUMBER

13157-90-9

NORMAN SUSDAT

FDA SRS

499L7I0905

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

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Structure

Physicochemical Descriptors

Cross References