EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C3E03FDP2F
EPA CompTox	DTXSID2044715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C3E03FDP2F

EPA CompTox

DTXSID2044715


InChI Key	LMTIGABGABPAGU-UHFFFAOYSA-N
Smiles	CC1(C)Cc2c(O1)c(N)ccc2
InChI	InChI=1S/C10H13NO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6,11H2,1-2H3

InChI Key

LMTIGABGABPAGU-UHFFFAOYSA-N

Smiles

CC1(C)Cc2c(O1)c(N)ccc2

InChI

InChI=1S/C10H13NO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H13N1O1
Molecular Weight	163.1
AlogP	1.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	35.25
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H13N1O1

Molecular Weight

163.1

AlogP

1.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

35.25

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	68298-46-4
NORMAN SUSDAT
FDA SRS	C3E03FDP2F
PubChem	91697
ChemSpider	82800.0

Resources

Reference

CAS NUMBER

68298-46-4

NORMAN SUSDAT

FDA SRS

C3E03FDP2F

PubChem

91697

ChemSpider

82800.0

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

2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-7-AMINE

Structure

Physicochemical Descriptors

Cross References