EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XJZ28FJ27W
EPA CompTox	DTXSID40859958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XJZ28FJ27W

EPA CompTox

DTXSID40859958


InChI Key	NGBBVGZWCFBOGO-ZETCQYMHSA-N
Smiles	C[C@H](N)Cc1ccc2c(c1)OCO2
InChI	InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1

InChI Key

NGBBVGZWCFBOGO-ZETCQYMHSA-N

Smiles

C[C@H](N)Cc1ccc2c(c1)OCO2

InChI

InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1

Property Name	Value
Molecular Formula	C10H13NO2
Molecular Weight	179.09
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	44.48
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13NO2

Molecular Weight

179.09

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

44.48

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4764-17-4
NORMAN SUSDAT
FDA SRS	XJZ28FJ27W
PubChem	3046161

Resources

Reference

CAS NUMBER

4764-17-4

NORMAN SUSDAT

FDA SRS

XJZ28FJ27W

PubChem

3046161

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

3,4-METHYLENEDIOXYAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References