EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8IRK9YBY3K
EPA CompTox	DTXSID20240825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8IRK9YBY3K

EPA CompTox

DTXSID20240825


InChI Key	LMONVTDNVNEAQG-UHFFFAOYSA-N
Smiles	Cl.OCCNc1cc2c(OCO2)cc1
InChI	InChI=1S/C9H11NO3/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8/h1-2,5,10-11H,3-4,6H2

InChI Key

LMONVTDNVNEAQG-UHFFFAOYSA-N

Smiles

Cl.OCCNc1cc2c(OCO2)cc1

InChI

InChI=1S/C9H11NO3/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8/h1-2,5,10-11H,3-4,6H2

Property Name	Value
Molecular Formula	C9H11N1O3
Molecular Weight	181.07
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	50.72
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H11N1O3

Molecular Weight

181.07

AlogP

0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

50.72

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94158-14-2
NORMAN SUSDAT
FDA SRS	8IRK9YBY3K
PubChem	74765405
ChemSpider	152976.0

Resources

Reference

CAS NUMBER

94158-14-2

NORMAN SUSDAT

FDA SRS

8IRK9YBY3K

PubChem

74765405

ChemSpider

152976.0

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

HYDROXYETHYL-3,4-METHYLENEDIOXYANILINE HCL

Structure

Physicochemical Descriptors

Cross References