EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070275


InChI Key	OGGKVJMNFFSDEV-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC(C)=C1
InChI	InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3

InChI Key

OGGKVJMNFFSDEV-UHFFFAOYSA-N

Smiles

CC1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC(C)=C1

InChI

InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3

Property Name	Value
Molecular Formula	C38H32N2
Molecular Weight	516.26
AlogP	10.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	6.48
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H32N2

Molecular Weight

516.26

AlogP

10.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

6.48

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	65181-78-4
NORMAN SUSDAT
PubChem	103315
ChemSpider	93294.0

Resources

Reference

CAS NUMBER

65181-78-4

NORMAN SUSDAT

PubChem

103315

ChemSpider

93294.0

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

[1,1'-BIPHENYL]-4,4'-DIAMINE, N,N'-BIS(3-METHYLPHENYL)-N,N'-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References