EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9JDR8QL9J7
EPA CompTox	DTXSID30195271

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9JDR8QL9J7

EPA CompTox

DTXSID30195271


InChI Key	XXAGRMCFQRKKEE-UHFFFAOYSA-N
Smiles	CCNc1c(O)ccc(C)c1
InChI	InChI=1S/C9H13NO/c1-3-10-8-6-7(2)4-5-9(8)11/h4-6,10-11H,3H2,1-2H3

InChI Key

XXAGRMCFQRKKEE-UHFFFAOYSA-N

Smiles

CCNc1c(O)ccc(C)c1

InChI

InChI=1S/C9H13NO/c1-3-10-8-6-7(2)4-5-9(8)11/h4-6,10-11H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1O1
Molecular Weight	151.1
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.26
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H13N1O1

Molecular Weight

151.1

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.26

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	42485-84-7
NORMAN SUSDAT
FDA SRS	9JDR8QL9J7
PubChem	3016365
ChemSpider	2284321.0

Resources

Reference

CAS NUMBER

42485-84-7

NORMAN SUSDAT

FDA SRS

9JDR8QL9J7

PubChem

3016365

ChemSpider

2284321.0

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-(ETHYLAMINO)-P-CRESOL

Structure

Physicochemical Descriptors

Cross References