EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80991962

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80991962


InChI Key	YVJPXJIYDRZLQC-UHFFFAOYSA-M
Smiles	O=C1C=C2OC=3C=C(O)C(O)=CC3C=C2C(C=4C=CC(=CC4)[NH+](C)C)=C1O.O=S(=O)([O-])[O-]
InChI	InChI=1/C21H17NO5.H2O4S/c1-22(2)13-5-3-11(4-6-13)20-14-7-12-8-15(23)16(24)9-18(12)27-19(14)10-17(25)21(20)26;1-5(2,3)4/h3-10,23-24,26H,1-2H3;(H2,1,2,3,4)/p-1

InChI Key

YVJPXJIYDRZLQC-UHFFFAOYSA-M

Smiles

O=C1C=C2OC=3C=C(O)C(O)=CC3C=C2C(C=4C=CC(=CC4)[NH+](C)C)=C1O.O=S(=O)([O-])[O-]

InChI

InChI=1/C21H17NO5.H2O4S/c1-22(2)13-5-3-11(4-6-13)20-14-7-12-8-15(23)16(24)9-18(12)27-19(14)10-17(25)21(20)26;1-5(2,3)4/h3-10,23-24,26H,1-2H3;(H2,1,2,3,4)/p-1

Property Name	Value
Molecular Formula	C21H17NO5
Molecular Weight	460.07
AlogP	2.46
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	171.57
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H17NO5

Molecular Weight

460.07

AlogP

2.46

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

171.57

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	71501-19-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

71501-19-4

NORMAN SUSDAT

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, 23^rd March 2026

[4-(2,6,7-TRIHYDROXY-3-OXO-3H-XANTHENYL)PHENYL]DIMETHYLAMMONIUM HYDROGEN SULPHATE

Structure

Physicochemical Descriptors

Cross References