EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	71K50A0AXE
EPA CompTox	DTXSID30982668

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

71K50A0AXE

EPA CompTox

DTXSID30982668


InChI Key	PVYJXJHWEZQWLA-UHFFFAOYSA-M
Smiles	[Cl-].O=C(OC)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(C)C
InChI	InChI=1/C16H14N2O5.ClH/c1-18(2)8-4-5-10-12(6-8)23-15-13(17-10)9(16(21)22-3)7-11(19)14(15)20;/h4-7H,1-3H3,(H-,17,19,20,21);1H

InChI Key

PVYJXJHWEZQWLA-UHFFFAOYSA-M

Smiles

[Cl-].O=C(OC)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(C)C

InChI

InChI=1/C16H14N2O5.ClH/c1-18(2)8-4-5-10-12(6-8)23-15-13(17-10)9(16(21)22-3)7-11(19)14(15)20;/h4-7H,1-3H3,(H-,17,19,20,21);1H

Property Name	Value
Molecular Formula	C16H15N2O5
Molecular Weight	350.07
AlogP	2.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	97.02
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H15N2O5

Molecular Weight

350.07

AlogP

2.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

97.02

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6416-51-9
NORMAN SUSDAT
FDA SRS	71K50A0AXE

Resources

Reference

CAS NUMBER

6416-51-9

NORMAN SUSDAT

FDA SRS

71K50A0AXE

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

7-(DIMETHYLAMINO)-3,4-DIHYDROXY-1-(METHOXYCARBONYL)PHENOXAZIN-5-IUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References