EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	5DNM82X3VW
EPA CompTox	DTXSID9070664

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

5DNM82X3VW

EPA CompTox

DTXSID9070664


InChI Key	FDLZWPISXDXKKF-UHFFFAOYSA-N
Smiles	[Cl-].COC(=O)/C(=C1/C=CC(=O)C=C1O)/N.[H+]
InChI	InChI=1S/C9H9NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,12H,10H2,1H3/b8-6+

InChI Key

FDLZWPISXDXKKF-UHFFFAOYSA-N

Smiles

[Cl-].COC(=O)/C(=C1/C=CC(=O)C=C1O)/N.[H+]

InChI

InChI=1S/C9H9NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,12H,10H2,1H3/b8-6+

Property Name	Value
Molecular Formula	C9H9N1O4
Molecular Weight	195.05
AlogP	-0.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	89.62
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N1O4

Molecular Weight

195.05

AlogP

-0.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

89.62

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67828-39-1
NORMAN SUSDAT
FDA SRS	5DNM82X3VW
ChemSpider	4588616.0

Resources

Reference

CAS NUMBER

67828-39-1

NORMAN SUSDAT

FDA SRS

5DNM82X3VW

ChemSpider

4588616.0

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

BENZENEACETIC ACID, 2,4-DIHYDROXY-.ALPHA.-IMINO-, METHYL ESTER, HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References