EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Z0ZO61WPJ
EPA CompTox	DTXSID40170771

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Z0ZO61WPJ

EPA CompTox

DTXSID40170771


InChI Key	DCYOADKBABEMIQ-OWMUPTOHSA-N
Smiles	C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

InChI Key

DCYOADKBABEMIQ-OWMUPTOHSA-N

Smiles

C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

Property Name	Value
Molecular Formula	C21H20O12
Molecular Weight	464.1
AlogP	0.19
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	210.51
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H20O12

Molecular Weight

464.1

AlogP

0.19

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

210.51

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	17912-87-7
NORMAN SUSDAT
FDA SRS	5Z0ZO61WPJ
PubChem	5281673
ChemSpider	4444992.0

Resources

Reference

CAS NUMBER

17912-87-7

NORMAN SUSDAT

FDA SRS

5Z0ZO61WPJ

PubChem

5281673

ChemSpider

4444992.0

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

MYRICITRIN

Structure

Physicochemical Descriptors

Cross References