EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068665


InChI Key	NWIBNQGTUBWBJE-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3c1cccc3)c1ccccc1Cl)c1ccc(cc1O2)N(CC)CC
InChI	InChI=1S/C34H34ClN3O2/c1-5-36(6-2)23-17-19-27-31(21-23)40-32-22-24(37(7-3)8-4)18-20-28(32)34(27)26-14-10-9-13-25(26)33(39)38(34)30-16-12-11-15-29(30)35/h9-22H,5-8H2,1-4H3

InChI Key

NWIBNQGTUBWBJE-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3c1cccc3)c1ccccc1Cl)c1ccc(cc1O2)N(CC)CC

InChI

InChI=1S/C34H34ClN3O2/c1-5-36(6-2)23-17-19-27-31(21-23)40-32-22-24(37(7-3)8-4)18-20-28(32)34(27)26-14-10-9-13-25(26)33(39)38(34)30-16-12-11-15-29(30)35/h9-22H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C34H34Cl1N3O2
Molecular Weight	551.23
AlogP	8.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	36.02
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C34H34Cl1N3O2

Molecular Weight

551.23

AlogP

8.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

36.02

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	51750-84-6
NORMAN SUSDAT
PubChem	103951
ChemSpider	71013.0

Resources

Reference

CAS NUMBER

51750-84-6

NORMAN SUSDAT

PubChem

103951

ChemSpider

71013.0

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

SPIRO[1H-ISOINDOLE-1,9'-[9H]XANTHEN]-3(2H)-ONE, 2-(2-CHLOROPHENYL)-3',6'-BIS(DIETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References