EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D1MA908EV0
EPA CompTox	DTXSID7060708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D1MA908EV0

EPA CompTox

DTXSID7060708


InChI Key	YDIYEOMDOWUDTJ-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(=O)O
InChI	InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

InChI Key

YDIYEOMDOWUDTJ-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(=O)O

InChI

InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	1.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	40.54
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

1.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

40.54

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	619-84-1
NORMAN SUSDAT
FDA SRS	D1MA908EV0
PubChem	12092
ChemSpider	11595.0

Resources

Reference

CAS NUMBER

619-84-1

NORMAN SUSDAT

FDA SRS

D1MA908EV0

PubChem

12092

ChemSpider

11595.0

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

BENZOIC ACID, 4-(DIMETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References