EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40166795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40166795


InChI Key	LAVQJQXAUQINRC-UHFFFAOYSA-N
Smiles	CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(n(c1=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3

InChI Key

LAVQJQXAUQINRC-UHFFFAOYSA-N

Smiles

CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(n(c1=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3

Property Name	Value
Molecular Formula	C29H30N2O6
Molecular Weight	502.21
AlogP	5.22
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	80.92
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C29H30N2O6

Molecular Weight

502.21

AlogP

5.22

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

80.92

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	16006-74-9
NORMAN SUSDAT
PubChem	27624
ChemSpider	25706.0

Resources

Reference

CAS NUMBER

16006-74-9

NORMAN SUSDAT

PubChem

27624

ChemSpider

25706.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENYLBUTAZONE TRIMETHYLGALLATE

Structure

Physicochemical Descriptors

Cross References