EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	D0O766G47B
EPA CompTox	DTXSID80861792

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

D0O766G47B

EPA CompTox

DTXSID80861792


InChI Key	NSXZFXQYMMOYKI-UHFFFAOYSA-M
Smiles	[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(OC)C3
InChI	InChI=1/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H

InChI Key

NSXZFXQYMMOYKI-UHFFFAOYSA-M

Smiles

[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(OC)C3

InChI

InChI=1/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H

Property Name	Value
Molecular Formula	C16H13O6
Molecular Weight	336.04
AlogP	3.0
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	104.28
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H13O6

Molecular Weight

336.04

AlogP

3.0

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

104.28

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	134-01-0
NORMAN SUSDAT
FDA SRS	D0O766G47B
PubChem	441773

Resources

Reference

CAS NUMBER

134-01-0

NORMAN SUSDAT

FDA SRS

D0O766G47B

PubChem

441773

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

3,5,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References