EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OVB8F8P39Q
EPA CompTox	DTXSID7040578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OVB8F8P39Q

EPA CompTox

DTXSID7040578


InChI Key	NEGYEDYHPHMHGK-UHFFFAOYSA-N
Smiles	COc1ccc(CC(C)N)cc1
InChI	InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

InChI Key

NEGYEDYHPHMHGK-UHFFFAOYSA-N

Smiles

COc1ccc(CC(C)N)cc1

InChI

InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H15N1O1
Molecular Weight	165.12
AlogP	1.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.25
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H15N1O1

Molecular Weight

165.12

AlogP

1.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.25

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	64-13-1
NORMAN SUSDAT
FDA SRS	OVB8F8P39Q
PubChem	31721
ChemSpider	29417.0

Resources

Reference

CAS NUMBER

64-13-1

NORMAN SUSDAT

FDA SRS

OVB8F8P39Q

PubChem

31721

ChemSpider

29417.0

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

4-METHOXYAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References