EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NV7P3AB9BM
EPA CompTox	DTXSID40226883

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NV7P3AB9BM

EPA CompTox

DTXSID40226883


InChI Key	BSNHKSUAAMJXBB-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)[nH]c2c1cc(O)cc2
InChI	InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

InChI Key

BSNHKSUAAMJXBB-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)[nH]c2c1cc(O)cc2

InChI

InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

Property Name	Value
Molecular Formula	C12H13N1O3
Molecular Weight	219.09
AlogP	2.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.32
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13N1O3

Molecular Weight

219.09

AlogP

2.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.32

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7598-91-6
NORMAN SUSDAT
FDA SRS	NV7P3AB9BM
PubChem	82073
ChemSpider	74071.0

Resources

Reference

CAS NUMBER

7598-91-6

NORMAN SUSDAT

FDA SRS

NV7P3AB9BM

PubChem

82073

ChemSpider

74071.0

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

ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References