EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5T4GB3PMR
EPA CompTox	DTXSID90208997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5T4GB3PMR

EPA CompTox

DTXSID90208997


InChI Key	GDMZHPUPLWQIBD-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)n1cccc1
InChI	InChI=1S/C10H10N2/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,11H2

InChI Key

GDMZHPUPLWQIBD-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)n1cccc1

InChI

InChI=1S/C10H10N2/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,11H2

Property Name	Value
Molecular Formula	C10H10N2
Molecular Weight	158.08
AlogP	2.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	30.95
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H10N2

Molecular Weight

158.08

AlogP

2.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

30.95

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6025-60-1
NORMAN SUSDAT
FDA SRS	K5T4GB3PMR
PubChem	80123
ChemSpider	72372.0

Resources

Reference

CAS NUMBER

6025-60-1

NORMAN SUSDAT

FDA SRS

K5T4GB3PMR

PubChem

80123

ChemSpider

72372.0

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-(1H-PYRROL-1-YL)ANILINE

Structure

Physicochemical Descriptors

Cross References