EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5YB58864V4
EPA CompTox	DTXSID7060049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5YB58864V4

EPA CompTox

DTXSID7060049


InChI Key	KRVRUAYUNOQMOV-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C(O)(c1ccc(N)cc1)c1ccc(N)cc1
InChI	InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2

InChI Key

KRVRUAYUNOQMOV-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(O)(c1ccc(N)cc1)c1ccc(N)cc1

InChI

InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2

Property Name	Value
Molecular Formula	C19H19N3O1
Molecular Weight	305.15
AlogP	2.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	98.29
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H19N3O1

Molecular Weight

305.15

AlogP

2.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

98.29

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	467-62-9
NORMAN SUSDAT
FDA SRS	5YB58864V4
PubChem	10084
ChemSpider	9682.0

Resources

Reference

CAS NUMBER

467-62-9

NORMAN SUSDAT

FDA SRS

5YB58864V4

PubChem

10084

ChemSpider

9682.0

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

BENZENEMETHANOL, 4-AMINO-.ALPHA.,.ALPHA.-BIS(4-AMINOPHENYL)-

Structure

Physicochemical Descriptors

Cross References