EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2JK6T542T8
EPA CompTox	DTXSID60218629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2JK6T542T8

EPA CompTox

DTXSID60218629


InChI Key	PXJACNDVRNAFHD-UHFFFAOYSA-N
Smiles	COc1c(C[NH3+])cccc1
InChI	InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3

InChI Key

PXJACNDVRNAFHD-UHFFFAOYSA-N

Smiles

COc1c(C[NH3+])cccc1

InChI

InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3

Property Name	Value
Molecular Formula	C8H11N1O1
Molecular Weight	137.08
AlogP	1.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H11N1O1

Molecular Weight

137.08

AlogP

1.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6850-57-3
NORMAN SUSDAT
FDA SRS	2JK6T542T8
PubChem	81292
ChemSpider	73347.0

Resources

Reference

CAS NUMBER

6850-57-3

NORMAN SUSDAT

FDA SRS

2JK6T542T8

PubChem

81292

ChemSpider

73347.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-METHOXYBENZYLAMINE

Structure

Physicochemical Descriptors

Cross References